(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

C30H36ClN3O5S — CID 100605402

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-5-18-32-30(36)27(6-2)33(20-23-12-10-13-24(19-23)39-4)29(35)21-34(28-17-11-16-26(31)22(28)3)40(37,38)25-14-8-7-9-15-25/h7-17,19,27H,5-6,18,20-21H2,1-4H3,(H,32,36)/t27-/m0/s1
InChIKeyYCBTXJRAZBRWAS-MHZLTWQESA-N
MW586.15 g/mol
LogP5.19
Rot. Bonds13

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100605402) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100605402
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-5-18-32-30(36)27(6-2)33(20-23-12-10-13-24(19-23)39-4)29(35)21-34(28-17-11-16-26(31)22(28)3)40(37,38)25-14-8-7-9-15-25/h7-17,19,27H,5-6,18,20-21H2,1-4H3,(H,32,36)/t27-/m0/s1
InChIKeyYCBTXJRAZBRWAS-MHZLTWQESA-N
XLogP5.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605606
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125104115
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100551195
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100604880
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605368
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605250
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100601661
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125091882
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605304
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100616170
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132695857
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 100605402) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is YCBTXJRAZBRWAS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-5-18-32-30(36)27(6-2)33(20-23-12-10-13-24(19-23)39-4)29(35)21-34(28-17-11-16-26(31)22(28)3)40(37,38)25-14-8-7-9-15-25/h7-17,19,27H,5-6,18,20-21H2,1-4H3,(H,32,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 586.15 g/mol, XLogP of 5.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100605402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).