(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

C30H35Cl2N3O6S — CID 100590986

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H35Cl2N3O6S/c1-5-16-33-30(37)26(6-2)34(19-21-12-14-24(31)25(32)17-21)29(36)20-35(42(38,39)23-10-8-7-9-11-23)27-18-22(40-3)13-15-28(27)41-4/h7-15,17-18,26H,5-6,16,19-20H2,1-4H3,(H,33,37)/t26-/m0/s1
InChIKeyANDBTEQVEYUXNW-SANMLTNESA-N
MW636.60 g/mol
LogP5.54
Rot. Bonds14

About (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100590986) has the molecular formula C30H35Cl2N3O6S and a molecular weight of 636.60 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100590986
Molecular FormulaC30H35Cl2N3O6S
Molecular Weight636.60 g/mol
Exact Mass635.16
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H35Cl2N3O6S/c1-5-16-33-30(37)26(6-2)34(19-21-12-14-24(31)25(32)17-21)29(36)20-35(42(38,39)23-10-8-7-9-11-23)27-18-22(40-3)13-15-28(27)41-4/h7-15,17-18,26H,5-6,16,19-20H2,1-4H3,(H,33,37)/t26-/m0/s1
InChIKeyANDBTEQVEYUXNW-SANMLTNESA-N
XLogP5.54
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100591091
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100591248
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100576790
2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256065
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132755910
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605304
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132697779
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132693244
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048000
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132753945
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132697850
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100591851

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 100590986) is (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is ANDBTEQVEYUXNW-SANMLTNESA-N. The full InChI is InChI=1S/C30H35Cl2N3O6S/c1-5-16-33-30(37)26(6-2)34(19-21-12-14-24(31)25(32)17-21)29(36)20-35(42(38,39)23-10-8-7-9-11-23)27-18-22(40-3)13-15-28(27)41-4/h7-15,17-18,26H,5-6,16,19-20H2,1-4H3,(H,33,37)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 636.60 g/mol, XLogP of 5.54, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100590986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).