4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide

C26H35ClN2O4S2 — CID 123159465

IUPAC4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide
SMILESCC1CCCCC1N(Cc1ccc(C(=O)NC(C)C(C)(S)CO)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H35ClN2O4S2/c1-18-6-4-5-7-24(18)29(35(32,33)23-14-12-22(27)13-15-23)16-20-8-10-21(11-9-20)25(31)28-19(2)26(3,34)17-30/h8-15,18-19,24,30,34H,4-7,16-17H2,1-3H3,(H,28,31)
InChIKeyUSLMHFXARDNMGY-UHFFFAOYSA-N
MW539.16 g/mol
LogP4.91
Rot. Bonds9

About 4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide

4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide (PubChem CID 123159465) has the molecular formula C26H35ClN2O4S2 and a molecular weight of 539.16 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide
PubChem CID123159465
Molecular FormulaC26H35ClN2O4S2
Molecular Weight539.16 g/mol
Exact Mass538.17
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide
SMILESCC1CCCCC1N(Cc1ccc(C(=O)NC(C)C(C)(S)CO)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H35ClN2O4S2/c1-18-6-4-5-7-24(18)29(35(32,33)23-14-12-22(27)13-15-23)16-20-8-10-21(11-9-20)25(31)28-19(2)26(3,34)17-30/h8-15,18-19,24,30,34H,4-7,16-17H2,1-3H3,(H,28,31)
InChIKeyUSLMHFXARDNMGY-UHFFFAOYSA-N
XLogP4.91
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.16
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 78107818
4-[[[(2R)-2-carbamoylcyclohexyl]-(4-chlorophenyl)sulfonylamino]methyl]-N-ethylbenzamide
CID 90892860
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 54583683
4-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-(2-methylcyclohexyl)benzenesulfonamide
CID 87374442
4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 71550548
cis-(1S,2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]amino]cyclohexane-1-carboxamide
CID 11419902
4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-(2-methylcyclohexyl)benzamide
CID 4964811
4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 89495638
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 67196062
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
CID 158039946
4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide
CID 69489606
methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 123364100

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide (CID 123159465) is 4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide is CC1CCCCC1N(Cc1ccc(C(=O)NC(C)C(C)(S)CO)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide?
The InChIKey is USLMHFXARDNMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O4S2/c1-18-6-4-5-7-24(18)29(35(32,33)23-14-12-22(27)13-15-23)16-20-8-10-21(11-9-20)25(31)28-19(2)26(3,34)17-30/h8-15,18-19,24,30,34H,4-7,16-17H2,1-3H3,(H,28,31).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide?
4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide has a molecular weight of 539.16 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(4-hydroxy-3-methyl-3-sulfanylbutan-2-yl)benzamide is sourced from PubChem (CID 123159465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).