(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide

C30H36ClN3O5S — CID 100526564

IUPAC(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H36ClN3O5S/c1-6-17-32-30(36)23(4)33(19-24-8-13-27(39-5)14-9-24)29(35)20-34(26-12-7-21(2)22(3)18-26)40(37,38)28-15-10-25(31)11-16-28/h7-16,18,23H,6,17,19-20H2,1-5H3,(H,32,36)/t23-/m0/s1
InChIKeyIHWUACBRPLCCQS-QHCPKHFHSA-N
MW586.15 g/mol
LogP5.10
Rot. Bonds12

About (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100526564) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
PubChem CID100526564
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H36ClN3O5S/c1-6-17-32-30(36)23(4)33(19-24-8-13-27(39-5)14-9-24)29(35)20-34(26-12-7-21(2)22(3)18-26)40(37,38)28-15-10-25(31)11-16-28/h7-16,18,23H,6,17,19-20H2,1-5H3,(H,32,36)/t23-/m0/s1
InChIKeyIHWUACBRPLCCQS-QHCPKHFHSA-N
XLogP5.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526193
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125060514
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100523859
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132691749
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100519601
N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132751718
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132693887
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100618783
2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
CID 132692800
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068572
2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132690517
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132693543

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 100526564) is (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is IHWUACBRPLCCQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-6-17-32-30(36)23(4)33(19-24-8-13-27(39-5)14-9-24)29(35)20-34(26-12-7-21(2)22(3)18-26)40(37,38)28-15-10-25(31)11-16-28/h7-16,18,23H,6,17,19-20H2,1-5H3,(H,32,36)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 586.15 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100526564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).