2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide

C20H20BrN5O3S — CID 38950281

IUPAC2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide
SMILESCN(CC(=O)Nc1cccc(-c2nnc3n2CCC3)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN5O3S/c1-25(30(28,29)17-9-7-15(21)8-10-17)13-19(27)22-16-5-2-4-14(12-16)20-24-23-18-6-3-11-26(18)20/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,27)
InChIKeyJLOPSBNDHLOIAX-UHFFFAOYSA-N
MW490.38 g/mol
LogP2.91
Rot. Bonds6

About 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide (PubChem CID 38950281) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide
PubChem CID38950281
Molecular FormulaC20H20BrN5O3S
Molecular Weight490.38 g/mol
Exact Mass489.05
IUPAC Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide
SMILESCN(CC(=O)Nc1cccc(-c2nnc3n2CCC3)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN5O3S/c1-25(30(28,29)17-9-7-15(21)8-10-17)13-19(27)22-16-5-2-4-14(12-16)20-24-23-18-6-3-11-26(18)20/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,27)
InChIKeyJLOPSBNDHLOIAX-UHFFFAOYSA-N
XLogP2.91
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide
CID 24663006
2-(2-methylpropylsulfonyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 86993479
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-pyrazol-1-ylphenyl)acetamide
CID 55766018
3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate
CID 47002274
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 24686603
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 31716980
1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
CID 46541313
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 55889160
1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea
CID 111859119

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide (CID 38950281) is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide is CN(CC(=O)Nc1cccc(-c2nnc3n2CCC3)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide?
The InChIKey is JLOPSBNDHLOIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c1-25(30(28,29)17-9-7-15(21)8-10-17)13-19(27)22-16-5-2-4-14(12-16)20-24-23-18-6-3-11-26(18)20/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,27).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide?
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide has a molecular weight of 490.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide is sourced from PubChem (CID 38950281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).