3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide

C18H18Cl2N2O3S — CID 86878824

IUPAC3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
SMILESCC1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H18Cl2N2O3S/c1-12-8-9-22(11-12)18(23)14-4-2-3-5-17(14)21-26(24,25)13-6-7-15(19)16(20)10-13/h2-7,10,12,21H,8-9,11H2,1H3
InChIKeyKMDZSPYLRAKDNJ-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.28
Rot. Bonds4

About 3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide

3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide (PubChem CID 86878824) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
PubChem CID86878824
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
SMILESCC1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H18Cl2N2O3S/c1-12-8-9-22(11-12)18(23)14-4-2-3-5-17(14)21-26(24,25)13-6-7-15(19)16(20)10-13/h2-7,10,12,21H,8-9,11H2,1H3
InChIKeyKMDZSPYLRAKDNJ-UHFFFAOYSA-N
XLogP4.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide
CID 86877634
(2-hydrazinylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62235507
N-[2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
CID 2336837
N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 99956462
(3-methylpyrrolidin-1-yl)-[2-(propan-2-ylamino)phenyl]methanone
CID 63108073
4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 21367006
N-[4-chloro-3-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 30398633
N-[2-methyl-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 41368481
N-[2-(4-aminopiperidine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 119375343
4-methyl-N-[2-methyl-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 41368483
3,4-dichloro-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55894997
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide
CID 24663333

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide (CID 86878824) is 3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide is CC1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is KMDZSPYLRAKDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-12-8-9-22(11-12)18(23)14-4-2-3-5-17(14)21-26(24,25)13-6-7-15(19)16(20)10-13/h2-7,10,12,21H,8-9,11H2,1H3.
What are the key properties of 3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide?
3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 413.33 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 86878824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).