(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

C26H34ClN3O5S — CID 100513470

IUPAC(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H34ClN3O5S/c1-19(26(32)28-22-9-5-4-6-10-22)29(17-20-12-14-24(35-2)15-13-20)25(31)18-30(36(3,33)34)23-11-7-8-21(27)16-23/h7-8,11-16,19,22H,4-6,9-10,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1
InChIKeyPUQODUGLNGBCNC-IBGZPJMESA-N
MW536.09 g/mol
LogP3.98
Rot. Bonds10

About (2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100513470) has the molecular formula C26H34ClN3O5S and a molecular weight of 536.09 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100513470
Molecular FormulaC26H34ClN3O5S
Molecular Weight536.09 g/mol
Exact Mass535.19
IUPAC Name(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H34ClN3O5S/c1-19(26(32)28-22-9-5-4-6-10-22)29(17-20-12-14-24(35-2)15-13-20)25(31)18-30(36(3,33)34)23-11-7-8-21(27)16-23/h7-8,11-16,19,22H,4-6,9-10,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1
InChIKeyPUQODUGLNGBCNC-IBGZPJMESA-N
XLogP3.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.09
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132624637
N-cyclohexyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132630387
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513493
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132632085
4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 125051665
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125055342
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100514385
(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100513525
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638347
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513719
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125099026
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628668

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100513470) is (2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is PUQODUGLNGBCNC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34ClN3O5S/c1-19(26(32)28-22-9-5-4-6-10-22)29(17-20-12-14-24(35-2)15-13-20)25(31)18-30(36(3,33)34)23-11-7-8-21(27)16-23/h7-8,11-16,19,22H,4-6,9-10,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 536.09 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100513470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).