N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide

C21H26ClF2N5O3S — CID 146525810

IUPACN-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(NC(=O)c2cc(Cl)cnc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C21H26ClF2N5O3S/c1-20(2,3)28-33(31,32)17-12-15(5-8-25-17)27-19(30)16-11-14(22)13-26-18(16)29-9-4-6-21(23,24)7-10-29/h5,8,11-13,28H,4,6-7,9-10H2,1-3H3,(H,25,27,30)
InChIKeyYAKVRQCOUOKBQI-UHFFFAOYSA-N
MW501.99 g/mol
LogP4.08
Rot. Bonds5

About N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide

N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide (PubChem CID 146525810) has the molecular formula C21H26ClF2N5O3S and a molecular weight of 501.99 g/mol. Its IUPAC name is N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide
PubChem CID146525810
Molecular FormulaC21H26ClF2N5O3S
Molecular Weight501.99 g/mol
Exact Mass501.14
IUPAC NameN-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(NC(=O)c2cc(Cl)cnc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C21H26ClF2N5O3S/c1-20(2,3)28-33(31,32)17-12-15(5-8-25-17)27-19(30)16-11-14(22)13-26-18(16)29-9-4-6-21(23,24)7-10-29/h5,8,11-13,28H,4,6-7,9-10H2,1-3H3,(H,25,27,30)
InChIKeyYAKVRQCOUOKBQI-UHFFFAOYSA-N
XLogP4.08
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide with MolForge

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Related Compounds

5-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525835
2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525892
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525929
6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146526013
5-chloro-6-cyclopropyl-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525693
5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525741
2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525761
2-(4,4-difluoroazepan-1-yl)-5,6-dimethyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525762
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 146525795
6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525797
5-cyclobutyl-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525815
5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525819

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide (CID 146525810) is N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cc(NC(=O)c2cc(Cl)cnc2N2CCCC(F)(F)CC2)ccn1.
What is the InChIKey of N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide?
The InChIKey is YAKVRQCOUOKBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2N5O3S/c1-20(2,3)28-33(31,32)17-12-15(5-8-25-17)27-19(30)16-11-14(22)13-26-18(16)29-9-4-6-21(23,24)7-10-29/h5,8,11-13,28H,4,6-7,9-10H2,1-3H3,(H,25,27,30).
What are the key properties of N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide?
N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide has a molecular weight of 501.99 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 146525810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).