(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C24H33N3O4S — CID 100660769

IUPAC(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C24H33N3O4S/c1-17(2)25-24(29)20(5)27(15-21-9-7-8-19(4)14-21)23(28)16-26(6)32(30,31)22-12-10-18(3)11-13-22/h7-14,17,20H,15-16H2,1-6H3,(H,25,29)/t20-/m0/s1
InChIKeyZZCOBWIIDQTIFL-FQEVSTJZSA-N
MW459.61 g/mol
LogP2.87
Rot. Bonds9

About (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100660769) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100660769
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C24H33N3O4S/c1-17(2)25-24(29)20(5)27(15-21-9-7-8-19(4)14-21)23(28)16-26(6)32(30,31)22-12-10-18(3)11-13-22/h7-14,17,20H,15-16H2,1-6H3,(H,25,29)/t20-/m0/s1
InChIKeyZZCOBWIIDQTIFL-FQEVSTJZSA-N
XLogP2.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propan-2-ylpropanamide
CID 100645467
(2S)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100657050
2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685488
2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132944750
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683253
(2R)-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045498
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045504
(2S)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125101120
2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132682193
N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132945698
(2R)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125050543
(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100660769) is (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is ZZCOBWIIDQTIFL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-17(2)25-24(29)20(5)27(15-21-9-7-8-19(4)14-21)23(28)16-26(6)32(30,31)22-12-10-18(3)11-13-22/h7-14,17,20H,15-16H2,1-6H3,(H,25,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 459.61 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100660769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).