4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

C23H21ClN6O3S — CID 41138635

IUPAC4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H21ClN6O3S/c1-16(18-4-7-20(8-5-18)30-15-26-14-27-30)29-23(31)19-6-9-21(24)22(11-19)34(32,33)28-13-17-3-2-10-25-12-17/h2-12,14-16,28H,13H2,1H3,(H,29,31)/t16-/m1/s1
InChIKeyWHGIDDCWTSQXHC-MRXNPFEDSA-N
MW496.98 g/mol
LogP3.29
Rot. Bonds8

About 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (PubChem CID 41138635) has the molecular formula C23H21ClN6O3S and a molecular weight of 496.98 g/mol. Its IUPAC name is 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
PubChem CID41138635
Molecular FormulaC23H21ClN6O3S
Molecular Weight496.98 g/mol
Exact Mass496.11
IUPAC Name4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H21ClN6O3S/c1-16(18-4-7-20(8-5-18)30-15-26-14-27-30)29-23(31)19-6-9-21(24)22(11-19)34(32,33)28-13-17-3-2-10-25-12-17/h2-12,14-16,28H,13H2,1H3,(H,29,31)/t16-/m1/s1
InChIKeyWHGIDDCWTSQXHC-MRXNPFEDSA-N
XLogP3.29
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
CID 2411456
N-[3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 55633487
6-chloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-3-carboxamide
CID 51197578
4-(methylsulfamoyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51221629
2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814858
3-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17494838
2,5-dichloro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 660168
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55734171
2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide
CID 39964916
4-chloro-N-(1-pyridin-3-ylethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18162991
4-chloro-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 41042450
2,5-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-3-carboxamide
CID 51199209

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (CID 41138635) is 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The InChIKey is WHGIDDCWTSQXHC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21ClN6O3S/c1-16(18-4-7-20(8-5-18)30-15-26-14-27-30)29-23(31)19-6-9-21(24)22(11-19)34(32,33)28-13-17-3-2-10-25-12-17/h2-12,14-16,28H,13H2,1H3,(H,29,31)/t16-/m1/s1.
What are the key properties of 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide has a molecular weight of 496.98 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 41138635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).