N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide

C47H41N3O8S — CID 132530659

IUPACN-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide
SMILESCOc1ccc([C@H]2N(c3ccc(OC)cc3)C(=O)[C@@]2(c2ccc(OC)cc2)N(C(=O)c2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H41N3O8S/c1-31-6-25-42(26-7-31)59(53,54)48-29-28-33-30-34(10-27-43(33)48)45(51)50(37-15-23-41(58-5)24-16-37)47(35-11-19-39(56-3)20-12-35)44(32-8-17-38(55-2)18-9-32)49(46(47)52)36-13-21-40(57-4)22-14-36/h6-30,44H,1-5H3/t44-,47+/m1/s1
InChIKeyPQQJLKMELWBPMS-BNWXBWDBSA-N
MW807.92 g/mol
LogP8.55
Rot. Bonds12

About N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide

N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide (PubChem CID 132530659) has the molecular formula C47H41N3O8S and a molecular weight of 807.92 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide
PubChem CID132530659
Molecular FormulaC47H41N3O8S
Molecular Weight807.92 g/mol
Exact Mass807.26
IUPAC NameN-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide
SMILESCOc1ccc([C@H]2N(c3ccc(OC)cc3)C(=O)[C@@]2(c2ccc(OC)cc2)N(C(=O)c2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H41N3O8S/c1-31-6-25-42(26-7-31)59(53,54)48-29-28-33-30-34(10-27-43(33)48)45(51)50(37-15-23-41(58-5)24-16-37)47(35-11-19-39(56-3)20-12-35)44(32-8-17-38(55-2)18-9-32)49(46(47)52)36-13-21-40(57-4)22-14-36/h6-30,44H,1-5H3/t44-,47+/m1/s1
InChIKeyPQQJLKMELWBPMS-BNWXBWDBSA-N
XLogP8.55
TPSA116.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.92
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide with MolForge

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Related Compounds

N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-5-carboxamide
CID 175152929
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylindol-4-yl]methanone
CID 14880458
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one
CID 102495136
[4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate
CID 23539092
5-iodo-1-(4-methylphenyl)sulfonylindole
CID 10872988
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
1-[1-(4-methylphenyl)sulfonylindol-6-yl]ethanone
CID 12925074
5-indol-1-yl-1-(4-methylphenyl)sulfonylindole
CID 177408616
methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 30845007
ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate
CID 44519591

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide (CID 132530659) is N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide is COc1ccc([C@H]2N(c3ccc(OC)cc3)C(=O)[C@@]2(c2ccc(OC)cc2)N(C(=O)c2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide?
The InChIKey is PQQJLKMELWBPMS-BNWXBWDBSA-N. The full InChI is InChI=1S/C47H41N3O8S/c1-31-6-25-42(26-7-31)59(53,54)48-29-28-33-30-34(10-27-43(33)48)45(51)50(37-15-23-41(58-5)24-16-37)47(35-11-19-39(56-3)20-12-35)44(32-8-17-38(55-2)18-9-32)49(46(47)52)36-13-21-40(57-4)22-14-36/h6-30,44H,1-5H3/t44-,47+/m1/s1.
What are the key properties of N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide?
N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide has a molecular weight of 807.92 g/mol, XLogP of 8.55, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-[(2R,3S)-1,2,3-tris(4-methoxyphenyl)-4-oxoazetidin-3-yl]indole-5-carboxamide is sourced from PubChem (CID 132530659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).