4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide

C18H16ClN5O2S — CID 46697024

IUPAC4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide
SMILESN#Cc1ncn(CCC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)n1
InChIInChI=1S/C18H16ClN5O2S/c19-15-6-8-16(9-7-15)27(25,26)23-17(14-4-2-1-3-5-14)10-11-24-13-21-18(12-20)22-24/h1-9,13,17,23H,10-11H2
InChIKeyYPVCRNFTCANURX-UHFFFAOYSA-N
MW401.88 g/mol
LogP2.91
Rot. Bonds7

About 4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide

4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide (PubChem CID 46697024) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is 4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide
PubChem CID46697024
Molecular FormulaC18H16ClN5O2S
Molecular Weight401.88 g/mol
Exact Mass401.07
IUPAC Name4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide
SMILESN#Cc1ncn(CCC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)n1
InChIInChI=1S/C18H16ClN5O2S/c19-15-6-8-16(9-7-15)27(25,26)23-17(14-4-2-1-3-5-14)10-11-24-13-21-18(12-20)22-24/h1-9,13,17,23H,10-11H2
InChIKeyYPVCRNFTCANURX-UHFFFAOYSA-N
XLogP2.91
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide
CID 27694961
4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide
CID 27715059
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603
N-[2-amino-1-(4-phenylphenyl)ethyl]-4-chlorobenzenesulfonamide
CID 139608957
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
4-chloro-N-[1-(4-chlorophenyl)propyl]benzenesulfonamide
CID 17191083
[(2S)-2-(benzenesulfonamido)-2-phenylethyl]-[(4-chlorophenyl)methyl]azanium
CID 2560224
4-chloro-N-[(1S)-2-(naphthalen-1-ylamino)-1-phenylethyl]benzenesulfonamide
CID 25358097
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771811
N-(2-amino-1,2-diphenylethyl)-4-chlorobenzenesulfonamide
CID 23443554
2-chloro-N-(1-phenylbutyl)pyridine-4-sulfonamide
CID 61052003

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide (CID 46697024) is 4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide is N#Cc1ncn(CCC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)n1.
What is the InChIKey of 4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide?
The InChIKey is YPVCRNFTCANURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S/c19-15-6-8-16(9-7-15)27(25,26)23-17(14-4-2-1-3-5-14)10-11-24-13-21-18(12-20)22-24/h1-9,13,17,23H,10-11H2.
What are the key properties of 4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide?
4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide has a molecular weight of 401.88 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide is sourced from PubChem (CID 46697024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).