(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C33H40ClN3O5S — CID 100532491

IUPAC(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C33H40ClN3O5S/c1-4-31(33(39)35-27-14-6-5-7-15-27)36(22-25-12-9-8-11-24(25)2)32(38)23-37(28-16-10-13-26(34)21-28)43(40,41)30-19-17-29(42-3)18-20-30/h8-13,16-21,27,31H,4-7,14-15,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1
InChIKeyASYXGAXPMDDWDU-WJOKGBTCSA-N
MW626.22 g/mol
LogP6.11
Rot. Bonds12

About (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100532491) has the molecular formula C33H40ClN3O5S and a molecular weight of 626.22 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100532491
Molecular FormulaC33H40ClN3O5S
Molecular Weight626.22 g/mol
Exact Mass625.24
IUPAC Name(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C33H40ClN3O5S/c1-4-31(33(39)35-27-14-6-5-7-15-27)36(22-25-12-9-8-11-24(25)2)32(38)23-37(28-16-10-13-26(34)21-28)43(40,41)30-19-17-29(42-3)18-20-30/h8-13,16-21,27,31H,4-7,14-15,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1
InChIKeyASYXGAXPMDDWDU-WJOKGBTCSA-N
XLogP6.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.22
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100531993
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132632251
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132646106
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640378
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100559398
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132631563
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132624245
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132640076
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061819
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640162
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174818
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125058596

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100532491) is (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is ASYXGAXPMDDWDU-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H40ClN3O5S/c1-4-31(33(39)35-27-14-6-5-7-15-27)36(22-25-12-9-8-11-24(25)2)32(38)23-37(28-16-10-13-26(34)21-28)43(40,41)30-19-17-29(42-3)18-20-30/h8-13,16-21,27,31H,4-7,14-15,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 626.22 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100532491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).