2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C22H23ClN4O3S — CID 92679670

IUPAC2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1nccn1-c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-16-24-10-13-27(16)18-6-4-17(5-7-18)15-25-22(28)20-14-19(8-9-21(20)23)31(29,30)26-11-2-3-12-26/h4-10,13-14H,2-3,11-12,15H2,1H3,(H,25,28)
InChIKeyVBMYZIVIJCRJBA-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.55
Rot. Bonds6

About 2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 92679670) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID92679670
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1nccn1-c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-16-24-10-13-27(16)18-6-4-17(5-7-18)15-25-22(28)20-14-19(8-9-21(20)23)31(29,30)26-11-2-3-12-26/h4-10,13-14H,2-3,11-12,15H2,1H3,(H,25,28)
InChIKeyVBMYZIVIJCRJBA-UHFFFAOYSA-N
XLogP3.55
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92673076
2-methyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43909877
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9304586
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-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55732214
5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 30385578
2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 87043559
1-(4-fluorophenyl)sulfonyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 133168237
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43909080
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-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 92679670) is 2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide is Cc1nccn1-c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is VBMYZIVIJCRJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-16-24-10-13-27(16)18-6-4-17(5-7-18)15-25-22(28)20-14-19(8-9-21(20)23)31(29,30)26-11-2-3-12-26/h4-10,13-14H,2-3,11-12,15H2,1H3,(H,25,28).
What are the key properties of 2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 458.97 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 92679670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).