2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

C30H36ClN3O7S — CID 132696815

IUPAC2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)C(C)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H36ClN3O7S/c1-20(2)32-30(36)21(3)33(18-22-7-13-25(39-4)14-8-22)29(35)19-34(24-11-9-23(31)10-12-24)42(37,38)26-15-16-27(40-5)28(17-26)41-6/h7-17,20-21H,18-19H2,1-6H3,(H,32,36)
InChIKeySUWSZHKAYRVKDZ-UHFFFAOYSA-N
MW618.15 g/mol
LogP4.50
Rot. Bonds13

About 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132696815) has the molecular formula C30H36ClN3O7S and a molecular weight of 618.15 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132696815
Molecular FormulaC30H36ClN3O7S
Molecular Weight618.15 g/mol
Exact Mass617.20
IUPAC Name2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)C(C)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H36ClN3O7S/c1-20(2)32-30(36)21(3)33(18-22-7-13-25(39-4)14-8-22)29(35)19-34(24-11-9-23(31)10-12-24)42(37,38)26-15-16-27(40-5)28(17-26)41-6/h7-17,20-21H,18-19H2,1-6H3,(H,32,36)
InChIKeySUWSZHKAYRVKDZ-UHFFFAOYSA-N
XLogP4.50
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.15
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125078304
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055557
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132698248
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100678647
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048807
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 132757155
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100686750
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132698095
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125067272
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046764
(2S)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100673511
(2R)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074749

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132696815) is 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)C(C)C(=O)NC(C)C)cc1.
What is the InChIKey of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is SUWSZHKAYRVKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O7S/c1-20(2)32-30(36)21(3)33(18-22-7-13-25(39-4)14-8-22)29(35)19-34(24-11-9-23(31)10-12-24)42(37,38)26-15-16-27(40-5)28(17-26)41-6/h7-17,20-21H,18-19H2,1-6H3,(H,32,36).
What are the key properties of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 618.15 g/mol, XLogP of 4.50, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132696815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).