4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide

C21H27N3O3S — CID 4156774

IUPAC4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccnc3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-16-4-10-20(11-5-16)28(26,27)24-15-17-6-8-19(9-7-17)21(25)23-14-18-3-2-12-22-13-18/h2-5,10-13,17,19,24H,6-9,14-15H2,1H3,(H,23,25)
InChIKeyYYJVTUOUDHLDSO-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.79
Rot. Bonds7

About 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide

4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 4156774) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
PubChem CID4156774
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccnc3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-16-4-10-20(11-5-16)28(26,27)24-15-17-6-8-19(9-7-17)21(25)23-14-18-3-2-12-22-13-18/h2-5,10-13,17,19,24H,6-9,14-15H2,1H3,(H,23,25)
InChIKeyYYJVTUOUDHLDSO-UHFFFAOYSA-N
XLogP2.79
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Stf-31
CID 984333
(2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide
CID 5288593
4-Acetyl-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 746813
Tubulin inhibitor 11
CID 139369407
3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 139390983
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 795996
N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
CID 659759
N-(4-{[(pyridin-4-yl)methyl]sulfamoyl}phenyl)acetamide
CID 720106
Sulfonamide deriv., 7i
CID 44520905
(E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155537916
(E)-N-[6-[3-(phenylsulfamoyl)phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155549611

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide (CID 4156774) is 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide is Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccnc3)CC2)cc1.
What is the InChIKey of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is YYJVTUOUDHLDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-16-4-10-20(11-5-16)28(26,27)24-15-17-6-8-19(9-7-17)21(25)23-14-18-3-2-12-22-13-18/h2-5,10-13,17,19,24H,6-9,14-15H2,1H3,(H,23,25).
What are the key properties of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 4156774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).