N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide

C32H41N3O3S — CID 10187442

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide
SMILESCc1ccccc1-c1ccc(S(=O)(=O)N(CC(=O)NCC2CCCC(CN)C2)C[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C32H41N3O3S/c1-24-9-6-7-14-31(24)29-15-17-30(18-16-29)39(37,38)35(22-25(2)28-12-4-3-5-13-28)23-32(36)34-21-27-11-8-10-26(19-27)20-33/h3-7,9,12-18,25-27H,8,10-11,19-23,33H2,1-2H3,(H,34,36)/t25-,26?,27?/m0/s1
InChIKeyJALPPPIVVAMKFB-JRFCFUNGSA-N
MW547.77 g/mol
LogP5.34
Rot. Bonds11

About N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide (PubChem CID 10187442) has the molecular formula C32H41N3O3S and a molecular weight of 547.77 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide
PubChem CID10187442
Molecular FormulaC32H41N3O3S
Molecular Weight547.77 g/mol
Exact Mass547.29
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide
SMILESCc1ccccc1-c1ccc(S(=O)(=O)N(CC(=O)NCC2CCCC(CN)C2)C[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C32H41N3O3S/c1-24-9-6-7-14-31(24)29-15-17-30(18-16-29)39(37,38)35(22-25(2)28-12-4-3-5-13-28)23-32(36)34-21-27-11-8-10-26(19-27)20-33/h3-7,9,12-18,25-27H,8,10-11,19-23,33H2,1-2H3,(H,34,36)/t25-,26?,27?/m0/s1
InChIKeyJALPPPIVVAMKFB-JRFCFUNGSA-N
XLogP5.34
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide with MolForge

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Related Compounds

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide
CID 10231892
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1109412
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40565110
2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1119935
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide
CID 21130120
2-[benzyl(propan-2-yl)amino]-N-(cyclohexylmethyl)acetamide
CID 55437170
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 3114020
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1307765
3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 94078447
2-[benzyl(methyl)amino]-N-[(3-hydroxycyclohexyl)methyl]acetamide
CID 111459685
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(1S)-1-phenylethyl]acetamide
CID 2191998
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylpropyl)acetamide
CID 133229047

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide (CID 10187442) is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide is Cc1ccccc1-c1ccc(S(=O)(=O)N(CC(=O)NCC2CCCC(CN)C2)C[C@H](C)c2ccccc2)cc1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide?
The InChIKey is JALPPPIVVAMKFB-JRFCFUNGSA-N. The full InChI is InChI=1S/C32H41N3O3S/c1-24-9-6-7-14-31(24)29-15-17-30(18-16-29)39(37,38)35(22-25(2)28-12-4-3-5-13-28)23-32(36)34-21-27-11-8-10-26(19-27)20-33/h3-7,9,12-18,25-27H,8,10-11,19-23,33H2,1-2H3,(H,34,36)/t25-,26?,27?/m0/s1.
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide?
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide has a molecular weight of 547.77 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide is sourced from PubChem (CID 10187442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).