(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C32H38ClN3O4S2 — CID 125061399

IUPAC(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H38ClN3O4S2/c1-23-9-15-28(16-10-23)36(42(39,40)30-19-17-29(41-3)18-20-30)22-31(37)35(21-25-11-13-26(33)14-12-25)24(2)32(38)34-27-7-5-4-6-8-27/h9-20,24,27H,4-8,21-22H2,1-3H3,(H,34,38)/t24-/m1/s1
InChIKeyVHLCQDQZDQFSDW-XMMPIXPASA-N
MW628.26 g/mol
LogP6.43
Rot. Bonds11

About (2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 125061399) has the molecular formula C32H38ClN3O4S2 and a molecular weight of 628.26 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID125061399
Molecular FormulaC32H38ClN3O4S2
Molecular Weight628.26 g/mol
Exact Mass627.20
IUPAC Name(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H38ClN3O4S2/c1-23-9-15-28(16-10-23)36(42(39,40)30-19-17-29(41-3)18-20-30)22-31(37)35(21-25-11-13-26(33)14-12-25)24(2)32(38)34-27-7-5-4-6-8-27/h9-20,24,27H,4-8,21-22H2,1-3H3,(H,34,38)/t24-/m1/s1
InChIKeyVHLCQDQZDQFSDW-XMMPIXPASA-N
XLogP6.43
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.26
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132640432
2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261733
2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198361
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125061233
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175456
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062699
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100514520
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637712
2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132641825
N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133198630
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062548
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632359

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 125061399) is (2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is CSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is VHLCQDQZDQFSDW-XMMPIXPASA-N. The full InChI is InChI=1S/C32H38ClN3O4S2/c1-23-9-15-28(16-10-23)36(42(39,40)30-19-17-29(41-3)18-20-30)22-31(37)35(21-25-11-13-26(33)14-12-25)24(2)32(38)34-27-7-5-4-6-8-27/h9-20,24,27H,4-8,21-22H2,1-3H3,(H,34,38)/t24-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 628.26 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125061399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).