N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide

C39H37N3O4S — CID 139943832

IUPACN-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide
SMILESO=Cc1ccccc1-c1ccc(S(=O)(=O)N(Cc2ccc(-c3ccc(NC(=O)C4CCCCC4)cc3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C39H37N3O4S/c43-28-35-10-4-5-11-38(35)33-18-22-37(23-19-33)47(45,46)42(27-30-7-6-24-40-25-30)26-29-12-14-31(15-13-29)32-16-20-36(21-17-32)41-39(44)34-8-2-1-3-9-34/h4-7,10-25,28,34H,1-3,8-9,26-27H2,(H,41,44)
InChIKeyKCUMIBFOHQHWHP-UHFFFAOYSA-N
MW643.81 g/mol
LogP8.14
Rot. Bonds11

About N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide

N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide (PubChem CID 139943832) has the molecular formula C39H37N3O4S and a molecular weight of 643.81 g/mol. Its IUPAC name is N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide
PubChem CID139943832
Molecular FormulaC39H37N3O4S
Molecular Weight643.81 g/mol
Exact Mass643.25
IUPAC NameN-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide
SMILESO=Cc1ccccc1-c1ccc(S(=O)(=O)N(Cc2ccc(-c3ccc(NC(=O)C4CCCCC4)cc3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C39H37N3O4S/c43-28-35-10-4-5-11-38(35)33-18-22-37(23-19-33)47(45,46)42(27-30-7-6-24-40-25-30)26-29-12-14-31(15-13-29)32-16-20-36(21-17-32)41-39(44)34-8-2-1-3-9-34/h4-7,10-25,28,34H,1-3,8-9,26-27H2,(H,41,44)
InChIKeyKCUMIBFOHQHWHP-UHFFFAOYSA-N
XLogP8.14
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide
CID 139944028
N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943766
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
CID 139943806
N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943800
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-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944148
2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid
CID 139944047
tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943745
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
N-[4-(dipropylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 1213799
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 139943771

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide (CID 139943832) is N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide is O=Cc1ccccc1-c1ccc(S(=O)(=O)N(Cc2ccc(-c3ccc(NC(=O)C4CCCCC4)cc3)cc2)Cc2cccnc2)cc1.
What is the InChIKey of N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide?
The InChIKey is KCUMIBFOHQHWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O4S/c43-28-35-10-4-5-11-38(35)33-18-22-37(23-19-33)47(45,46)42(27-30-7-6-24-40-25-30)26-29-12-14-31(15-13-29)32-16-20-36(21-17-32)41-39(44)34-8-2-1-3-9-34/h4-7,10-25,28,34H,1-3,8-9,26-27H2,(H,41,44).
What are the key properties of N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide?
N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide has a molecular weight of 643.81 g/mol, XLogP of 8.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 139943832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).