N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide

C36H35N5O3S — CID 139943766

IUPACN-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ncc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)cn1)C1CCCCC1
InChIInChI=1S/C36H35N5O3S/c42-35(32-11-5-2-6-12-32)40-36-38-23-33(24-39-36)31-15-13-27(14-16-31)25-41(26-28-8-7-21-37-22-28)45(43,44)34-19-17-30(18-20-34)29-9-3-1-4-10-29/h1,3-4,7-10,13-24,32H,2,5-6,11-12,25-26H2,(H,38,39,40,42)
InChIKeySUGFQNDYEPQCRV-UHFFFAOYSA-N
MW617.78 g/mol
LogP7.12
Rot. Bonds10

About N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide

N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide (PubChem CID 139943766) has the molecular formula C36H35N5O3S and a molecular weight of 617.78 g/mol. Its IUPAC name is N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
PubChem CID139943766
Molecular FormulaC36H35N5O3S
Molecular Weight617.78 g/mol
Exact Mass617.25
IUPAC NameN-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ncc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)cn1)C1CCCCC1
InChIInChI=1S/C36H35N5O3S/c42-35(32-11-5-2-6-12-32)40-36-38-23-33(24-39-36)31-15-13-27(14-16-31)25-41(26-28-8-7-21-37-22-28)45(43,44)34-19-17-30(18-20-34)29-9-3-1-4-10-29/h1,3-4,7-10,13-24,32H,2,5-6,11-12,25-26H2,(H,38,39,40,42)
InChIKeySUGFQNDYEPQCRV-UHFFFAOYSA-N
XLogP7.12
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943800
N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide
CID 139943832
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
CID 139943806
N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide
CID 139944028
tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944148
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 139943771
tert-butyl N-[[4-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943599
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943697
tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943745
2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid
CID 139944047
tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate
CID 139944000

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide (CID 139943766) is N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide is O=C(Nc1ncc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)cn1)C1CCCCC1.
What is the InChIKey of N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide?
The InChIKey is SUGFQNDYEPQCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O3S/c42-35(32-11-5-2-6-12-32)40-36-38-23-33(24-39-36)31-15-13-27(14-16-31)25-41(26-28-8-7-21-37-22-28)45(43,44)34-19-17-30(18-20-34)29-9-3-1-4-10-29/h1,3-4,7-10,13-24,32H,2,5-6,11-12,25-26H2,(H,38,39,40,42).
What are the key properties of N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide?
N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide has a molecular weight of 617.78 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 139943766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).