4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide

C21H27ClN2O3S — CID 22185897

IUPAC4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(Cl)c(OC3CCN(C)C3)c2)cc1
InChIInChI=1S/C21H27ClN2O3S/c1-3-4-5-16-6-9-19(10-7-16)28(25,26)23-17-8-11-20(22)21(14-17)27-18-12-13-24(2)15-18/h6-11,14,18,23H,3-5,12-13,15H2,1-2H3
InChIKeyXKIRYKJNCZXDBS-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.57
Rot. Bonds8

About 4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide

4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide (PubChem CID 22185897) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide
PubChem CID22185897
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(Cl)c(OC3CCN(C)C3)c2)cc1
InChIInChI=1S/C21H27ClN2O3S/c1-3-4-5-16-6-9-19(10-7-16)28(25,26)23-17-8-11-20(22)21(14-17)27-18-12-13-24(2)15-18/h6-11,14,18,23H,3-5,12-13,15H2,1-2H3
InChIKeyXKIRYKJNCZXDBS-UHFFFAOYSA-N
XLogP4.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 22185869
N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 10224097
N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide
CID 67555755
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide
CID 10141465
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide
CID 10113428
4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 10168402
4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10007980
N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide
CID 84552306
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide
CID 10482753
4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide
CID 10461647
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide
CID 10029962
ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate
CID 10168145

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide?
The IUPAC name of 4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide (CID 22185897) is 4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide?
The canonical SMILES for 4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide is CCCCc1ccc(S(=O)(=O)Nc2ccc(Cl)c(OC3CCN(C)C3)c2)cc1.
What is the InChIKey of 4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide?
The InChIKey is XKIRYKJNCZXDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-3-4-5-16-6-9-19(10-7-16)28(25,26)23-17-8-11-20(22)21(14-17)27-18-12-13-24(2)15-18/h6-11,14,18,23H,3-5,12-13,15H2,1-2H3.
What are the key properties of 4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide?
4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide has a molecular weight of 422.98 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 22185897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).