N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide

C22H38N2O2S — CID 59231468

IUPACN-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide
SMILESCCCCc1ccc(NCC2CCC(CNS(=O)(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H38N2O2S/c1-5-6-7-18-12-14-21(15-13-18)23-16-19-8-10-20(11-9-19)17-24-27(25,26)22(2,3)4/h12-15,19-20,23-24H,5-11,16-17H2,1-4H3
InChIKeyHBXYMAPRWGBGPJ-UHFFFAOYSA-N
MW394.63 g/mol
LogP4.97
Rot. Bonds9

About N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide

N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide (PubChem CID 59231468) has the molecular formula C22H38N2O2S and a molecular weight of 394.63 g/mol. Its IUPAC name is N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide
PubChem CID59231468
Molecular FormulaC22H38N2O2S
Molecular Weight394.63 g/mol
Exact Mass394.27
IUPAC NameN-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide
SMILESCCCCc1ccc(NCC2CCC(CNS(=O)(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H38N2O2S/c1-5-6-7-18-12-14-21(15-13-18)23-16-19-8-10-20(11-9-19)17-24-27(25,26)22(2,3)4/h12-15,19-20,23-24H,5-11,16-17H2,1-4H3
InChIKeyHBXYMAPRWGBGPJ-UHFFFAOYSA-N
XLogP4.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-butylphenyl)-4-[(tert-butylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 20630466
N-[(4-aminocyclohexyl)methyl]-4-butylaniline
CID 59549626
N-[4-(4-butylanilino)butyl]-2-methylpropane-2-sulfonamide
CID 70938800
N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide
CID 20630491
N-[4-[(4-chloroanilino)methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70939433
4-butyl-N-[[4-[(tert-butylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 58145312
4-(cyclopropylmethylamino)-N-ethylbenzenesulfonamide
CID 43453957
[4-(cyclopropylmethylamino)phenyl]methanesulfonamide
CID 43745277
N-[(1-methylpiperidin-3-yl)methyl]-4-pentylaniline
CID 62654693
2-methyl-N-[4-[(4-propan-2-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70938806
4-butyl-N-(oxan-2-ylmethyl)aniline
CID 43403485
2-methyl-N-[(4-nitrosocyclohexyl)methyl]propane-2-sulfonamide
CID 89209330

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide (CID 59231468) is N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide is CCCCc1ccc(NCC2CCC(CNS(=O)(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide?
The InChIKey is HBXYMAPRWGBGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O2S/c1-5-6-7-18-12-14-21(15-13-18)23-16-19-8-10-20(11-9-19)17-24-27(25,26)22(2,3)4/h12-15,19-20,23-24H,5-11,16-17H2,1-4H3.
What are the key properties of N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide?
N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide has a molecular weight of 394.63 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 59231468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).