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

C13H14Cl2N4O2S — CID 16588358

IUPAC2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1nnc2n1CCC2)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N4O2S/c1-18(8-13-17-16-12-3-2-6-19(12)13)22(20,21)11-7-9(14)4-5-10(11)15/h4-5,7H,2-3,6,8H2,1H3
InChIKeyNUMYLOIAZSBNCP-UHFFFAOYSA-N
MW361.25 g/mol
LogP2.35
Rot. Bonds4

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

2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide (PubChem CID 16588358) has the molecular formula C13H14Cl2N4O2S and a molecular weight of 361.25 g/mol. Its IUPAC name is 2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide
PubChem CID16588358
Molecular FormulaC13H14Cl2N4O2S
Molecular Weight361.25 g/mol
Exact Mass360.02
IUPAC Name2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1nnc2n1CCC2)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N4O2S/c1-18(8-13-17-16-12-3-2-6-19(12)13)22(20,21)11-7-9(14)4-5-10(11)15/h4-5,7H,2-3,6,8H2,1H3
InChIKeyNUMYLOIAZSBNCP-UHFFFAOYSA-N
XLogP2.35
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide
CID 61047563
1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine
CID 171690338
2,5-dichloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide
CID 37309076
4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide
CID 51080463
2,5-dichloro-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107076942
2,5-dichloro-N-[(3,4-difluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 24679062
(3R)-6-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 94182242
3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide
CID 43344046
2,5-dichloro-N-methyl-N-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 8008277
3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide
CID 103826579
N-cyclopentyl-2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetamide
CID 1315364
2,4-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566009

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide (CID 16588358) is 2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide is CN(Cc1nnc2n1CCC2)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide?
The InChIKey is NUMYLOIAZSBNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O2S/c1-18(8-13-17-16-12-3-2-6-19(12)13)22(20,21)11-7-9(14)4-5-10(11)15/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide?
2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide has a molecular weight of 361.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 16588358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).