(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

C30H36ClN3O5S — CID 100572492

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36ClN3O5S/c1-5-19-32-30(36)28(6-2)33(20-23-9-11-24(31)12-10-23)29(35)21-34(25-13-15-26(39-4)16-14-25)40(37,38)27-17-7-22(3)8-18-27/h7-18,28H,5-6,19-21H2,1-4H3,(H,32,36)/t28-/m0/s1
InChIKeyXZTHHAOIMKUKOL-NDEPHWFRSA-N
MW586.15 g/mol
LogP5.19
Rot. Bonds13

About (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100572492) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100572492
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36ClN3O5S/c1-5-19-32-30(36)28(6-2)33(20-23-9-11-24(31)12-10-23)29(35)21-34(25-13-15-26(39-4)16-14-25)40(37,38)27-17-7-22(3)8-18-27/h7-18,28H,5-6,19-21H2,1-4H3,(H,32,36)/t28-/m0/s1
InChIKeyXZTHHAOIMKUKOL-NDEPHWFRSA-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

(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100615454
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100615435
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100618783
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132689401
2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 132695283
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571706
(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100615697
2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132693681
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 132691160
(2S)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100580157
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132643160
N-butan-2-yl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132750264

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100572492) is (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is XZTHHAOIMKUKOL-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-5-19-32-30(36)28(6-2)33(20-23-9-11-24(31)12-10-23)29(35)21-34(25-13-15-26(39-4)16-14-25)40(37,38)27-17-7-22(3)8-18-27/h7-18,28H,5-6,19-21H2,1-4H3,(H,32,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]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-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100572492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).