N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

C48H65N3O4S2 — CID 130398766

IUPACN-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2OC(C)(C)C[C@H]2Cc2ccc(NC3CN(c4ccccc4-c4sc5c(c4C(C)(C)C)CC(C)(C)CC5)C3)cc2)cc1
InChIInChI=1S/C48H65N3O4S2/c1-32(2)28-51(57(52,53)38-21-19-37(54-10)20-22-38)31-42-34(26-48(8,9)55-42)25-33-15-17-35(18-16-33)49-36-29-50(30-36)41-14-12-11-13-39(41)45-44(46(3,4)5)40-27-47(6,7)24-23-43(40)56-45/h11-22,32,34,36,42,49H,23-31H2,1-10H3/t34-,42-/m1/s1
InChIKeyZNRJXOSUZNEKPX-VJKWZVKUSA-N
MW812.20 g/mol
LogP10.61
Rot. Bonds13

About N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 130398766) has the molecular formula C48H65N3O4S2 and a molecular weight of 812.20 g/mol. Its IUPAC name is N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID130398766
Molecular FormulaC48H65N3O4S2
Molecular Weight812.20 g/mol
Exact Mass811.44
IUPAC NameN-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2OC(C)(C)C[C@H]2Cc2ccc(NC3CN(c4ccccc4-c4sc5c(c4C(C)(C)C)CC(C)(C)CC5)C3)cc2)cc1
InChIInChI=1S/C48H65N3O4S2/c1-32(2)28-51(57(52,53)38-21-19-37(54-10)20-22-38)31-42-34(26-48(8,9)55-42)25-33-15-17-35(18-16-33)49-36-29-50(30-36)41-14-12-11-13-39(41)45-44(46(3,4)5)40-27-47(6,7)24-23-43(40)56-45/h11-22,32,34,36,42,49H,23-31H2,1-10H3/t34-,42-/m1/s1
InChIKeyZNRJXOSUZNEKPX-VJKWZVKUSA-N
XLogP10.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.20
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide with MolForge

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Related Compounds

tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 162127047
tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130403549
2-[2-[[4-[(2R,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403740
2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403742
2-[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]naphthalen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240342
2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 158511913
2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 158224942
2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239719
2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid
CID 160589811
tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 59997382
tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 130239568
2-[[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239363

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (CID 130398766) is N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2OC(C)(C)C[C@H]2Cc2ccc(NC3CN(c4ccccc4-c4sc5c(c4C(C)(C)C)CC(C)(C)CC5)C3)cc2)cc1.
What is the InChIKey of N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ZNRJXOSUZNEKPX-VJKWZVKUSA-N. The full InChI is InChI=1S/C48H65N3O4S2/c1-32(2)28-51(57(52,53)38-21-19-37(54-10)20-22-38)31-42-34(26-48(8,9)55-42)25-33-15-17-35(18-16-33)49-36-29-50(30-36)41-14-12-11-13-39(41)45-44(46(3,4)5)40-27-47(6,7)24-23-43(40)56-45/h11-22,32,34,36,42,49H,23-31H2,1-10H3/t34-,42-/m1/s1.
What are the key properties of N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 812.20 g/mol, XLogP of 10.61, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 130398766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).