2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C36H41N3O4S — CID 133195474

IUPAC2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C36H41N3O4S/c1-26(2)37-36(41)34(23-30-15-8-6-9-16-30)38(24-31-17-13-12-14-28(31)4)35(40)25-39(33-22-27(3)20-21-29(33)5)44(42,43)32-18-10-7-11-19-32/h6-22,26,34H,23-25H2,1-5H3,(H,37,41)
InChIKeyZGIGWTVJEYYRAL-UHFFFAOYSA-N
MW611.81 g/mol
LogP5.97
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133195474) has the molecular formula C36H41N3O4S and a molecular weight of 611.81 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133195474
Molecular FormulaC36H41N3O4S
Molecular Weight611.81 g/mol
Exact Mass611.28
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C36H41N3O4S/c1-26(2)37-36(41)34(23-30-15-8-6-9-16-30)38(24-31-17-13-12-14-28(31)4)35(40)25-39(33-22-27(3)20-21-29(33)5)44(42,43)32-18-10-7-11-19-32/h6-22,26,34H,23-25H2,1-5H3,(H,37,41)
InChIKeyZGIGWTVJEYYRAL-UHFFFAOYSA-N
XLogP5.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066142
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100666443
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256585
(2R)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064921
(2S)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100667528
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064912
(2R)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069553
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125100911
(2R)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125054551
(2R)-N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110281
2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195514
(2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067885

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133195474) is 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is ZGIGWTVJEYYRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O4S/c1-26(2)37-36(41)34(23-30-15-8-6-9-16-30)38(24-31-17-13-12-14-28(31)4)35(40)25-39(33-22-27(3)20-21-29(33)5)44(42,43)32-18-10-7-11-19-32/h6-22,26,34H,23-25H2,1-5H3,(H,37,41).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 611.81 g/mol, XLogP of 5.97, 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)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133195474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).