N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide

C26H29N3O5S2 — CID 110828976

IUPACN-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C26H29N3O5S2/c1-2-29(23-10-4-3-5-11-23)36(33,34)24-15-13-22(14-16-24)27-20-26(30)21-9-8-12-25(19-21)35(31,32)28-17-6-7-18-28/h3-5,8-16,19,27H,2,6-7,17-18,20H2,1H3
InChIKeyPIWPZBGTKKLBPD-UHFFFAOYSA-N
MW527.67 g/mol
LogP3.98
Rot. Bonds10

About N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide

N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide (PubChem CID 110828976) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide
PubChem CID110828976
Molecular FormulaC26H29N3O5S2
Molecular Weight527.67 g/mol
Exact Mass527.15
IUPAC NameN-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C26H29N3O5S2/c1-2-29(23-10-4-3-5-11-23)36(33,34)24-15-13-22(14-16-24)27-20-26(30)21-9-8-12-25(19-21)35(31,32)28-17-6-7-18-28/h3-5,8-16,19,27H,2,6-7,17-18,20H2,1H3
InChIKeyPIWPZBGTKKLBPD-UHFFFAOYSA-N
XLogP3.98
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824462
2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828974
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 24818212
4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide
CID 110826037
2-[[2-(diethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829029
2-(2-fluoroanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824473
2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828967
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
CID 110824552
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide?
The IUPAC name of N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide (CID 110828976) is N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide?
The canonical SMILES for N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide?
The InChIKey is PIWPZBGTKKLBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-2-29(23-10-4-3-5-11-23)36(33,34)24-15-13-22(14-16-24)27-20-26(30)21-9-8-12-25(19-21)35(31,32)28-17-6-7-18-28/h3-5,8-16,19,27H,2,6-7,17-18,20H2,1H3.
What are the key properties of N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide?
N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide has a molecular weight of 527.67 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 110828976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).