4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide

C14H17ClN4O2S — CID 51080463

IUPAC4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCCc1nnc2n1CCC2
InChIInChI=1S/C14H17ClN4O2S/c1-10-9-11(15)4-5-12(10)22(20,21)16-7-6-14-18-17-13-3-2-8-19(13)14/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyHXEAWLGIPNORGR-UHFFFAOYSA-N
MW340.84 g/mol
LogP1.71
Rot. Bonds5

About 4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide

4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide (PubChem CID 51080463) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is 4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide
PubChem CID51080463
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Name4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCCc1nnc2n1CCC2
InChIInChI=1S/C14H17ClN4O2S/c1-10-9-11(15)4-5-12(10)22(20,21)16-7-6-14-18-17-13-3-2-8-19(13)14/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyHXEAWLGIPNORGR-UHFFFAOYSA-N
XLogP1.71
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
CID 53499135
4-chloro-N-(2-cyclopentylsulfanylethyl)-2-methylbenzenesulfonamide
CID 39657222
2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide
CID 16588358
5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid
CID 45336204
5-chloro-2-hydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 91641432
4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994425
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 51080465
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857
3-[(4-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43361136
4-chloro-N-[2-(ethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 119973952
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
4-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methylbenzenesulfonamide
CID 39624570

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide (CID 51080463) is 4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide is Cc1cc(Cl)ccc1S(=O)(=O)NCCc1nnc2n1CCC2.
What is the InChIKey of 4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is HXEAWLGIPNORGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-10-9-11(15)4-5-12(10)22(20,21)16-7-6-14-18-17-13-3-2-8-19(13)14/h4-5,9,16H,2-3,6-8H2,1H3.
What are the key properties of 4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide?
4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 340.84 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 51080463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).