2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

C33H40ClN3O5S — CID 132640162

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClN3O5S/c1-4-31(33(39)35-27-10-6-5-7-11-27)36(22-25-13-17-29(42-3)18-14-25)32(38)23-37(28-12-8-9-24(2)21-28)43(40,41)30-19-15-26(34)16-20-30/h8-9,12-21,27,31H,4-7,10-11,22-23H2,1-3H3,(H,35,39)
InChIKeyQEERGHQTHPUEHU-UHFFFAOYSA-N
MW626.22 g/mol
LogP6.11
Rot. Bonds12

About 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132640162) has the molecular formula C33H40ClN3O5S and a molecular weight of 626.22 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132640162
Molecular FormulaC33H40ClN3O5S
Molecular Weight626.22 g/mol
Exact Mass625.24
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClN3O5S/c1-4-31(33(39)35-27-10-6-5-7-11-27)36(22-25-13-17-29(42-3)18-14-25)32(38)23-37(28-12-8-9-24(2)21-28)43(40,41)30-19-15-26(34)16-20-30/h8-9,12-21,27,31H,4-7,10-11,22-23H2,1-3H3,(H,35,39)
InChIKeyQEERGHQTHPUEHU-UHFFFAOYSA-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

(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100559398
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100538805
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634916
2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132637765
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640378
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100597667
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100559004
(2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100595864
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132641136
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100620602
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640709
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506542

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132640162) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is QEERGHQTHPUEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O5S/c1-4-31(33(39)35-27-10-6-5-7-11-27)36(22-25-13-17-29(42-3)18-14-25)32(38)23-37(28-12-8-9-24(2)21-28)43(40,41)30-19-15-26(34)16-20-30/h8-9,12-21,27,31H,4-7,10-11,22-23H2,1-3H3,(H,35,39).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)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 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132640162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).