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

C30H30BrN5O3S — CID 139943800

IUPACN-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ncc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Br)cc3)cc2)cn1)C1CCCCC1
InChIInChI=1S/C30H30BrN5O3S/c31-27-12-14-28(15-13-27)40(38,39)36(21-23-5-4-16-32-17-23)20-22-8-10-24(11-9-22)26-18-33-30(34-19-26)35-29(37)25-6-2-1-3-7-25/h4-5,8-19,25H,1-3,6-7,20-21H2,(H,33,34,35,37)
InChIKeyOWYUZRITMIIXDG-UHFFFAOYSA-N
MW620.57 g/mol
LogP6.21
Rot. Bonds9

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

N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide (PubChem CID 139943800) has the molecular formula C30H30BrN5O3S and a molecular weight of 620.57 g/mol. Its IUPAC name is N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
PubChem CID139943800
Molecular FormulaC30H30BrN5O3S
Molecular Weight620.57 g/mol
Exact Mass619.13
IUPAC NameN-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ncc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Br)cc3)cc2)cn1)C1CCCCC1
InChIInChI=1S/C30H30BrN5O3S/c31-27-12-14-28(15-13-27)40(38,39)36(21-23-5-4-16-32-17-23)20-22-8-10-24(11-9-22)26-18-33-30(34-19-26)35-29(37)25-6-2-1-3-7-25/h4-5,8-19,25H,1-3,6-7,20-21H2,(H,33,34,35,37)
InChIKeyOWYUZRITMIIXDG-UHFFFAOYSA-N
XLogP6.21
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943766
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]cyclohexanecarboxamide
CID 139944028
tert-butyl N-[[4-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943599
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
CID 139943806
tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate
CID 139944000
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
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
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-cycloheptylacetamide
CID 126077296

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide (CID 139943800) is N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide is O=C(Nc1ncc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Br)cc3)cc2)cn1)C1CCCCC1.
What is the InChIKey of N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide?
The InChIKey is OWYUZRITMIIXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN5O3S/c31-27-12-14-28(15-13-27)40(38,39)36(21-23-5-4-16-32-17-23)20-22-8-10-24(11-9-22)26-18-33-30(34-19-26)35-29(37)25-6-2-1-3-7-25/h4-5,8-19,25H,1-3,6-7,20-21H2,(H,33,34,35,37).
What are the key properties of N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide?
N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide has a molecular weight of 620.57 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 139943800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).