N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide

C41H43N3O6S — CID 139944028

IUPACN-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide
SMILESCOc1cc(-c2ccc(S(=O)(=O)N(Cc3ccc(-c4ccc(NC(=O)C5CCCCC5)cc4)cc3)Cc3cccnc3)cc2)cc(OC)c1OC
InChIInChI=1S/C41H43N3O6S/c1-48-38-24-35(25-39(49-2)40(38)50-3)33-17-21-37(22-18-33)51(46,47)44(28-30-8-7-23-42-26-30)27-29-11-13-31(14-12-29)32-15-19-36(20-16-32)43-41(45)34-9-5-4-6-10-34/h7-8,11-26,34H,4-6,9-10,27-28H2,1-3H3,(H,43,45)
InChIKeyJKIGMSJTNHHOED-UHFFFAOYSA-N
MW705.88 g/mol
LogP8.35
Rot. Bonds13

About N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide

N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide (PubChem CID 139944028) has the molecular formula C41H43N3O6S and a molecular weight of 705.88 g/mol. Its IUPAC name is N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide
PubChem CID139944028
Molecular FormulaC41H43N3O6S
Molecular Weight705.88 g/mol
Exact Mass705.29
IUPAC NameN-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide
SMILESCOc1cc(-c2ccc(S(=O)(=O)N(Cc3ccc(-c4ccc(NC(=O)C5CCCCC5)cc4)cc3)Cc3cccnc3)cc2)cc(OC)c1OC
InChIInChI=1S/C41H43N3O6S/c1-48-38-24-35(25-39(49-2)40(38)50-3)33-17-21-37(22-18-33)51(46,47)44(28-30-8-7-23-42-26-30)27-29-11-13-31(14-12-29)32-15-19-36(20-16-32)43-41(45)34-9-5-4-6-10-34/h7-8,11-26,34H,4-6,9-10,27-28H2,1-3H3,(H,43,45)
InChIKeyJKIGMSJTNHHOED-UHFFFAOYSA-N
XLogP8.35
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.88
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide
CID 139943832
N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 139943702
N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943766
N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943800
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
CID 139943806
tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943745
tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944148
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
1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943903
N-[4-(dipropylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 1213799
N-(3,4,5-trimethoxyphenyl)cyclopentanecarboxamide
CID 7741672

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide (CID 139944028) is N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide is COc1cc(-c2ccc(S(=O)(=O)N(Cc3ccc(-c4ccc(NC(=O)C5CCCCC5)cc4)cc3)Cc3cccnc3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide?
The InChIKey is JKIGMSJTNHHOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O6S/c1-48-38-24-35(25-39(49-2)40(38)50-3)33-17-21-37(22-18-33)51(46,47)44(28-30-8-7-23-42-26-30)27-29-11-13-31(14-12-29)32-15-19-36(20-16-32)43-41(45)34-9-5-4-6-10-34/h7-8,11-26,34H,4-6,9-10,27-28H2,1-3H3,(H,43,45).
What are the key properties of N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide?
N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide has a molecular weight of 705.88 g/mol, XLogP of 8.35, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 139944028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).