4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H28ClN3O3S — CID 24550601

IUPAC4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C22H28ClN3O3S/c1-2-25(19-9-4-3-5-10-19)14-8-13-24-22(27)18-11-12-20(23)21(17-18)30(28,29)26-15-6-7-16-26/h3-5,9-12,17H,2,6-8,13-16H2,1H3,(H,24,27)
InChIKeyBFZXIKYMKXHRAS-UHFFFAOYSA-N
MW450.00 g/mol
LogP3.77
Rot. Bonds9

About 4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 24550601) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID24550601
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C22H28ClN3O3S/c1-2-25(19-9-4-3-5-10-19)14-8-13-24-22(27)18-11-12-20(23)21(17-18)30(28,29)26-15-6-7-16-26/h3-5,9-12,17H,2,6-8,13-16H2,1H3,(H,24,27)
InChIKeyBFZXIKYMKXHRAS-UHFFFAOYSA-N
XLogP3.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-(N-methylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27298071
1-(2,5-dichlorophenyl)sulfonyl-N-[3-(N-ethylanilino)propyl]piperidine-4-carboxamide
CID 41278246
4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55660146
4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17482722
4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875412
2-chloro-N-[3-(N-ethylanilino)propyl]pyridine-4-carboxamide
CID 37245133
4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 25488088
4-chloro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55861983
4-chloro-N-(2-piperidin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55723998
N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332368
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-pentylbenzamide
CID 99969242
4-chloro-N,N-diethyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25247053

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 24550601) is 4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CCN(CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is BFZXIKYMKXHRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-2-25(19-9-4-3-5-10-19)14-8-13-24-22(27)18-11-12-20(23)21(17-18)30(28,29)26-15-6-7-16-26/h3-5,9-12,17H,2,6-8,13-16H2,1H3,(H,24,27).
What are the key properties of 4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 450.00 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 24550601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).