N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide

C21H24ClN3O4S — CID 46616261

IUPACN-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H24ClN3O4S/c1-15-6-2-3-7-17(15)21(27)23-11-10-20(26)24-16-8-9-18(22)19(14-16)30(28,29)25-12-4-5-13-25/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,23,27)(H,24,26)
InChIKeyROBCXONPZUMKLP-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.19
Rot. Bonds7

About N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide

N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide (PubChem CID 46616261) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide
PubChem CID46616261
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC NameN-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H24ClN3O4S/c1-15-6-2-3-7-17(15)21(27)23-11-10-20(26)24-16-8-9-18(22)19(14-16)30(28,29)25-12-4-5-13-25/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,23,27)(H,24,26)
InChIKeyROBCXONPZUMKLP-UHFFFAOYSA-N
XLogP3.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
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2-chloro-N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]benzamide
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N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-phenoxypropanamide
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2-chloro-N-[3-(4-morpholin-4-ylsulfonylanilino)-3-oxopropyl]benzamide
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N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
2-methyl-N-[3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide?
The IUPAC name of N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide (CID 46616261) is N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide?
The canonical SMILES for N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide?
The InChIKey is ROBCXONPZUMKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-15-6-2-3-7-17(15)21(27)23-11-10-20(26)24-16-8-9-18(22)19(14-16)30(28,29)25-12-4-5-13-25/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide?
N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide has a molecular weight of 449.96 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide is sourced from PubChem (CID 46616261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).