N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide

C29H34ClN3O8S2 — CID 44500005

IUPACN-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(Cl)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C29H34ClN3O8S2/c1-19-16-33(20(2)18-34)29(35)25-6-5-7-26(31-42(36,37)23-12-8-21(30)9-13-23)28(25)41-27(19)17-32(3)43(38,39)24-14-10-22(40-4)11-15-24/h5-15,19-20,27,31,34H,16-18H2,1-4H3/t19-,20+,27+/m0/s1
InChIKeyYEWGEYLCFYCWJX-ASHZAFPQSA-N
MW652.19 g/mol
LogP3.69
Rot. Bonds10

About N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide

N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 44500005) has the molecular formula C29H34ClN3O8S2 and a molecular weight of 652.19 g/mol. Its IUPAC name is N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID44500005
Molecular FormulaC29H34ClN3O8S2
Molecular Weight652.19 g/mol
Exact Mass651.15
IUPAC NameN-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(Cl)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C29H34ClN3O8S2/c1-19-16-33(20(2)18-34)29(35)25-6-5-7-26(31-42(36,37)23-12-8-21(30)9-13-23)28(25)41-27(19)17-32(3)43(38,39)24-14-10-22(40-4)11-15-24/h5-15,19-20,27,31,34H,16-18H2,1-4H3/t19-,20+,27+/m0/s1
InChIKeyYEWGEYLCFYCWJX-ASHZAFPQSA-N
XLogP3.69
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.19
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[[(2R,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44500684
1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
CID 57335264
N-[[(2R,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44506868
1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 75250387
N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide
CID 71817173
N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide
CID 44617207
N-[[(3R,9S,10R)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44619907
1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea
CID 44500454
4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide
CID 44500089
N-(2-aminophenyl)-4-[[[(2R,3R)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
CID 44507064
N-[[(2R,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44501502
N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44504104

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (CID 44500005) is N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(Cl)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1.
What is the InChIKey of N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is YEWGEYLCFYCWJX-ASHZAFPQSA-N. The full InChI is InChI=1S/C29H34ClN3O8S2/c1-19-16-33(20(2)18-34)29(35)25-6-5-7-26(31-42(36,37)23-12-8-21(30)9-13-23)28(25)41-27(19)17-32(3)43(38,39)24-14-10-22(40-4)11-15-24/h5-15,19-20,27,31,34H,16-18H2,1-4H3/t19-,20+,27+/m0/s1.
What are the key properties of N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 652.19 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 44500005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).