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

C19H17Cl2N5O3S — CID 17413118

IUPAC4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide
SMILESO=C(NCc1nnc2n1CCC2)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H17Cl2N5O3S/c20-15-8-7-14(10-16(15)21)30(28,29)25-13-5-3-12(4-6-13)19(27)22-11-18-24-23-17-2-1-9-26(17)18/h3-8,10,25H,1-2,9,11H2,(H,22,27)
InChIKeyKDGTUFMLFRHWFN-UHFFFAOYSA-N
MW466.35 g/mol
LogP3.26
Rot. Bonds6

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

4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide (PubChem CID 17413118) has the molecular formula C19H17Cl2N5O3S and a molecular weight of 466.35 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide
PubChem CID17413118
Molecular FormulaC19H17Cl2N5O3S
Molecular Weight466.35 g/mol
Exact Mass465.04
IUPAC Name4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide
SMILESO=C(NCc1nnc2n1CCC2)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H17Cl2N5O3S/c20-15-8-7-14(10-16(15)21)30(28,29)25-13-5-3-12(4-6-13)19(27)22-11-18-24-23-17-2-1-9-26(17)18/h3-8,10,25H,1-2,9,11H2,(H,22,27)
InChIKeyKDGTUFMLFRHWFN-UHFFFAOYSA-N
XLogP3.26
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676658
methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
CID 17444434
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 47016883
4-[(3,4-dichlorophenyl)sulfonylamino]-N-pentylbenzamide
CID 18279871
3,5-diacetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676695
5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid
CID 45336204
1-[3-(3,4-dichlorophenyl)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 71889557
4-[(3,4-dichlorophenyl)sulfonylamino]-N-methoxybenzamide
CID 18154799
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 51730663
4-[(3,4-dichlorophenyl)sulfonylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 27710577
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24646559
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide
CID 51116724

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide (CID 17413118) is 4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide is O=C(NCc1nnc2n1CCC2)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide?
The InChIKey is KDGTUFMLFRHWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3S/c20-15-8-7-14(10-16(15)21)30(28,29)25-13-5-3-12(4-6-13)19(27)22-11-18-24-23-17-2-1-9-26(17)18/h3-8,10,25H,1-2,9,11H2,(H,22,27).
What are the key properties of 4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide?
4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide has a molecular weight of 466.35 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide is sourced from PubChem (CID 17413118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).