2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C30H36ClN3O4S — CID 133201229

IUPAC2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O4S/c1-21(2)25-14-16-27(17-15-25)34(39(37,38)28-12-7-6-8-13-28)20-29(35)33(23(5)30(36)32-22(3)4)19-24-10-9-11-26(31)18-24/h6-18,21-23H,19-20H2,1-5H3,(H,32,36)
InChIKeyQVTKOMSXUJJDRG-UHFFFAOYSA-N
MW570.16 g/mol
LogP5.60
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133201229) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID133201229
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O4S/c1-21(2)25-14-16-27(17-15-25)34(39(37,38)28-12-7-6-8-13-28)20-29(35)33(23(5)30(36)32-22(3)4)19-24-10-9-11-26(31)18-24/h6-18,21-23H,19-20H2,1-5H3,(H,32,36)
InChIKeyQVTKOMSXUJJDRG-UHFFFAOYSA-N
XLogP5.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125107070
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194508
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100639816
2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256306
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 133225648
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132687886
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125071614
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133204862
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100677653
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125064323
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100711834
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125068689

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 133201229) is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is QVTKOMSXUJJDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-21(2)25-14-16-27(17-15-25)34(39(37,38)28-12-7-6-8-13-28)20-29(35)33(23(5)30(36)32-22(3)4)19-24-10-9-11-26(31)18-24/h6-18,21-23H,19-20H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 570.16 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133201229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).