N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

C22H27ClN2O3S — CID 4156776

IUPACN-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C22H27ClN2O3S/c1-16-6-12-20(13-7-16)29(27,28)25-14-17-8-10-18(11-9-17)22(26)24-15-19-4-2-3-5-21(19)23/h2-7,12-13,17-18,25H,8-11,14-15H2,1H3,(H,24,26)
InChIKeyJRHVCJNKYAOCKH-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.05
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 4156776) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
PubChem CID4156776
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC NameN-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C22H27ClN2O3S/c1-16-6-12-20(13-7-16)29(27,28)25-14-17-8-10-18(11-9-17)22(26)24-15-19-4-2-3-5-21(19)23/h2-7,12-13,17-18,25H,8-11,14-15H2,1H3,(H,24,26)
InChIKeyJRHVCJNKYAOCKH-UHFFFAOYSA-N
XLogP4.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (CID 4156776) is N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is JRHVCJNKYAOCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-16-6-12-20(13-7-16)29(27,28)25-14-17-8-10-18(11-9-17)22(26)24-15-19-4-2-3-5-21(19)23/h2-7,12-13,17-18,25H,8-11,14-15H2,1H3,(H,24,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 434.99 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 4156776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).