N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide

C27H38N2O5S — CID 135308218

IUPACN-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
SMILESCc1cc(CN)ccc1N(C1CCCCC1)S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C27H38N2O5S/c1-20-15-22(17-28)7-9-26(20)29(24-5-3-2-4-6-24)35(31,32)25-8-10-27(23(16-25)18-30)34-19-21-11-13-33-14-12-21/h7-10,15-16,21,24,30H,2-6,11-14,17-19,28H2,1H3
InChIKeyWYCXJJOUJGJDPE-UHFFFAOYSA-N
MW502.68 g/mol
LogP4.28
Rot. Bonds9

About N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide

N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide (PubChem CID 135308218) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
PubChem CID135308218
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC NameN-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
SMILESCc1cc(CN)ccc1N(C1CCCCC1)S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C27H38N2O5S/c1-20-15-22(17-28)7-9-26(20)29(24-5-3-2-4-6-24)35(31,32)25-8-10-27(23(16-25)18-30)34-19-21-11-13-33-14-12-21/h7-10,15-16,21,24,30H,2-6,11-14,17-19,28H2,1H3
InChIKeyWYCXJJOUJGJDPE-UHFFFAOYSA-N
XLogP4.28
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide with MolForge

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Related Compounds

[5-[(6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518109
6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol
CID 138518096
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide
CID 142448932
[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032042
[5-[(2,6-diethyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518145
3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744468
[2-(cyclopentylmethoxy)-5-methylphenyl]methanol
CID 63325672
[5-methyl-2-(oxolan-3-ylmethoxy)phenyl]methanol
CID 54595110
[2-(cyclobutylmethoxy)-5-nitrophenyl]methanol
CID 65458309
[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]methanol
CID 107690757
[5-[(6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518379

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide?
The IUPAC name of N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide (CID 135308218) is N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide is Cc1cc(CN)ccc1N(C1CCCCC1)S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1.
What is the InChIKey of N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide?
The InChIKey is WYCXJJOUJGJDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-20-15-22(17-28)7-9-26(20)29(24-5-3-2-4-6-24)35(31,32)25-8-10-27(23(16-25)18-30)34-19-21-11-13-33-14-12-21/h7-10,15-16,21,24,30H,2-6,11-14,17-19,28H2,1H3.
What are the key properties of N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide?
N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide has a molecular weight of 502.68 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 135308218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).