4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide

C29H35N3O3S — CID 25253794

IUPAC4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)Nc1ccccc1-c1cccc(C(Cc2ccccc2)NC(=O)C2CCC(CN)CC2)c1
InChIInChI=1S/C29H35N3O3S/c1-36(34,35)32-27-13-6-5-12-26(27)24-10-7-11-25(19-24)28(18-21-8-3-2-4-9-21)31-29(33)23-16-14-22(20-30)15-17-23/h2-13,19,22-23,28,32H,14-18,20,30H2,1H3,(H,31,33)
InChIKeyIGBLATKETQFUSR-UHFFFAOYSA-N
MW505.68 g/mol
LogP4.89
Rot. Bonds9

About 4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 25253794) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
PubChem CID25253794
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)Nc1ccccc1-c1cccc(C(Cc2ccccc2)NC(=O)C2CCC(CN)CC2)c1
InChIInChI=1S/C29H35N3O3S/c1-36(34,35)32-27-13-6-5-12-26(27)24-10-7-11-25(19-24)28(18-21-8-3-2-4-9-21)31-29(33)23-16-14-22(20-30)15-17-23/h2-13,19,22-23,28,32H,14-18,20,30H2,1H3,(H,31,33)
InChIKeyIGBLATKETQFUSR-UHFFFAOYSA-N
XLogP4.89
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253636
4-(aminomethyl)-N-[1-[3-[4-(aminomethyl)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25254118
4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253957
2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid
CID 25254573
N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 25253020
4-(aminomethyl)-N-[1-[4-(3-hydroxyphenyl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11661912
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1,3-oxazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 66674212
4-(aminomethyl)-N-[1-(1H-imidazol-2-yl)-2-phenylethyl]cyclohexane-1-carboxamide
CID 141134239
2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid
CID 66674691
4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094
4-(aminomethyl)-N-[1-[4-(2-fluoro-4-pyridinyl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11697735
4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11677728

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide (CID 25253794) is 4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide is CS(=O)(=O)Nc1ccccc1-c1cccc(C(Cc2ccccc2)NC(=O)C2CCC(CN)CC2)c1.
What is the InChIKey of 4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is IGBLATKETQFUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-36(34,35)32-27-13-6-5-12-26(27)24-10-7-11-25(19-24)28(18-21-8-3-2-4-9-21)31-29(33)23-16-14-22(20-30)15-17-23/h2-13,19,22-23,28,32H,14-18,20,30H2,1H3,(H,31,33).
What are the key properties of 4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 505.68 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25253794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).