2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide

C29H33Cl2N3O4S — CID 132694181

IUPAC2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-4-17-32-29(36)26(5-2)33(19-22-11-9-10-14-25(22)31)28(35)20-34(27-18-23(30)16-15-21(27)3)39(37,38)24-12-7-6-8-13-24/h6-16,18,26H,4-5,17,19-20H2,1-3H3,(H,32,36)
InChIKeyQFMSPDORHAJTHZ-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.83
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide

2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132694181) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID132694181
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-4-17-32-29(36)26(5-2)33(19-22-11-9-10-14-25(22)31)28(35)20-34(27-18-23(30)16-15-21(27)3)39(37,38)24-12-7-6-8-13-24/h6-16,18,26H,4-5,17,19-20H2,1-3H3,(H,32,36)
InChIKeyQFMSPDORHAJTHZ-UHFFFAOYSA-N
XLogP5.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564911
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132696367
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558087
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100584937
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132693364
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132688983
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564512
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132692339
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132754759
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132743440
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100541701
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565752

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 132694181) is 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is QFMSPDORHAJTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-4-17-32-29(36)26(5-2)33(19-22-11-9-10-14-25(22)31)28(35)20-34(27-18-23(30)16-15-21(27)3)39(37,38)24-12-7-6-8-13-24/h6-16,18,26H,4-5,17,19-20H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 590.57 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132694181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).