N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C32H37Cl2N3O4S — CID 132640761

IUPACN-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H37Cl2N3O4S/c1-22-9-13-25(14-10-22)20-36(24(3)32(39)35-26-7-5-4-6-8-26)31(38)21-37(27-15-18-29(33)30(34)19-27)42(40,41)28-16-11-23(2)12-17-28/h9-19,24,26H,4-8,20-21H2,1-3H3,(H,35,39)
InChIKeyTYRKEVTWKPRCSM-UHFFFAOYSA-N
MW630.64 g/mol
LogP6.67
Rot. Bonds10

About N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 132640761) has the molecular formula C32H37Cl2N3O4S and a molecular weight of 630.64 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID132640761
Molecular FormulaC32H37Cl2N3O4S
Molecular Weight630.64 g/mol
Exact Mass629.19
IUPAC NameN-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H37Cl2N3O4S/c1-22-9-13-25(14-10-22)20-36(24(3)32(39)35-26-7-5-4-6-8-26)31(38)21-37(27-15-18-29(33)30(34)19-27)42(40,41)28-16-11-23(2)12-17-28/h9-19,24,26H,4-8,20-21H2,1-3H3,(H,35,39)
InChIKeyTYRKEVTWKPRCSM-UHFFFAOYSA-N
XLogP6.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132641825
N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132640760
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132640875
(2R)-N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100547753
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125049614
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062142
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644772
N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132640759
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125058488
N-cyclopentyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132645474
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125050198
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061639

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 132640761) is N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is Cc1ccc(CN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is TYRKEVTWKPRCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4S/c1-22-9-13-25(14-10-22)20-36(24(3)32(39)35-26-7-5-4-6-8-26)31(38)21-37(27-15-18-29(33)30(34)19-27)42(40,41)28-16-11-23(2)12-17-28/h9-19,24,26H,4-8,20-21H2,1-3H3,(H,35,39).
What are the key properties of N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 630.64 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132640761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).