2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide

C20H20ClN5O3S — CID 55732214

IUPAC2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(-n2cncn2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C20H20ClN5O3S/c21-19-8-7-17(30(28,29)25-9-1-2-10-25)11-18(19)20(27)23-12-15-3-5-16(6-4-15)26-14-22-13-24-26/h3-8,11,13-14H,1-2,9-10,12H2,(H,23,27)
InChIKeyUWWUSSSINZYWEA-UHFFFAOYSA-N
MW445.93 g/mol
LogP2.64
Rot. Bonds6

About 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide

2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide (PubChem CID 55732214) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
PubChem CID55732214
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(-n2cncn2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C20H20ClN5O3S/c21-19-8-7-17(30(28,29)25-9-1-2-10-25)11-18(19)20(27)23-12-15-3-5-16(6-4-15)26-14-22-13-24-26/h3-8,11,13-14H,1-2,9-10,12H2,(H,23,27)
InChIKeyUWWUSSSINZYWEA-UHFFFAOYSA-N
XLogP2.64
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-5-morpholin-4-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55732332
2-chloro-5-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 41311671
5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767784
2-chloro-N-[(4-methylsulfanylphenyl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387438
2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92679670
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9304586
5-(dimethylsulfamoyl)-2-piperidin-1-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55732152
3,5-dichloro-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyridine-4-carboxamide
CID 167814570
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55732334
2-chloro-N-[(4-hydroxyphenyl)methyl]-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25360479
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 35859072
2-chloro-N-[(4-methylphenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591343

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide (CID 55732214) is 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide is O=C(NCc1ccc(-n2cncn2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
The InChIKey is UWWUSSSINZYWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c21-19-8-7-17(30(28,29)25-9-1-2-10-25)11-18(19)20(27)23-12-15-3-5-16(6-4-15)26-14-22-13-24-26/h3-8,11,13-14H,1-2,9-10,12H2,(H,23,27).
What are the key properties of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide has a molecular weight of 445.93 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 55732214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).