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

C20H24ClN3O3S — CID 9304586

IUPAC2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1
InChIInChI=1S/C20H24ClN3O3S/c1-23(2)16-7-5-15(6-8-16)14-22-20(25)18-13-17(9-10-19(18)21)28(26,27)24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,25)
InChIKeyJCIUGVBMRZXZLZ-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.12
Rot. Bonds6

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

2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 9304586) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID9304586
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1
InChIInChI=1S/C20H24ClN3O3S/c1-23(2)16-7-5-15(6-8-16)14-22-20(25)18-13-17(9-10-19(18)21)28(26,27)24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,25)
InChIKeyJCIUGVBMRZXZLZ-UHFFFAOYSA-N
XLogP3.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55732214
2-chloro-N-[(4-methylphenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591343
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
2-chloro-N-[(5-methylfuran-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 46387394
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
2-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9301375
2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 87043559

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 9304586) is 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide is CN(C)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is JCIUGVBMRZXZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-23(2)16-7-5-15(6-8-16)14-22-20(25)18-13-17(9-10-19(18)21)28(26,27)24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,25).
What are the key properties of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 421.95 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9304586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).