4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C23H30ClN3O3S — CID 17482722

IUPAC4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C23H30ClN3O3S/c1-3-26(4-2)17-20-10-6-5-9-19(20)16-25-23(28)18-11-12-21(24)22(15-18)31(29,30)27-13-7-8-14-27/h5-6,9-12,15H,3-4,7-8,13-14,16-17H2,1-2H3,(H,25,28)
InChIKeyQNXTYFATNCQQNE-UHFFFAOYSA-N
MW464.03 g/mol
LogP3.90
Rot. Bonds9

About 4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 17482722) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is 4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID17482722
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC Name4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C23H30ClN3O3S/c1-3-26(4-2)17-20-10-6-5-9-19(20)16-25-23(28)18-11-12-21(24)22(15-18)31(29,30)27-13-7-8-14-27/h5-6,9-12,15H,3-4,7-8,13-14,16-17H2,1-2H3,(H,25,28)
InChIKeyQNXTYFATNCQQNE-UHFFFAOYSA-N
XLogP3.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 38008845
4-chloro-N,N-diethyl-3-pyrrolidin-1-ylsulfonylbenzamide
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CID 30873246
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 5155963
4-chloro-N-[2-(N-methylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27298071
4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
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4-chloro-N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7959660
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2704676
4-chloro-N-ethyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 134057878
4-chloro-3-piperidin-1-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 17482722) is 4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CCN(CC)Cc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is QNXTYFATNCQQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-3-26(4-2)17-20-10-6-5-9-19(20)16-25-23(28)18-11-12-21(24)22(15-18)31(29,30)27-13-7-8-14-27/h5-6,9-12,15H,3-4,7-8,13-14,16-17H2,1-2H3,(H,25,28).
What are the key properties of 4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 464.03 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 17482722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).