2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide

C12H13ClF2N2O3S — CID 65388382

IUPAC2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCC1CCCN1C(=O)c1cc(F)c(F)c(S(N)(=O)=O)c1Cl
InChIInChI=1S/C12H13ClF2N2O3S/c1-6-3-2-4-17(6)12(18)7-5-8(14)10(15)11(9(7)13)21(16,19)20/h5-6H,2-4H2,1H3,(H2,16,19,20)
InChIKeyGUDRCGKDYLYCBK-UHFFFAOYSA-N
MW338.76 g/mol
LogP1.89
Rot. Bonds2

About 2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide

2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 65388382) has the molecular formula C12H13ClF2N2O3S and a molecular weight of 338.76 g/mol. Its IUPAC name is 2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID65388382
Molecular FormulaC12H13ClF2N2O3S
Molecular Weight338.76 g/mol
Exact Mass338.03
IUPAC Name2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCC1CCCN1C(=O)c1cc(F)c(F)c(S(N)(=O)=O)c1Cl
InChIInChI=1S/C12H13ClF2N2O3S/c1-6-3-2-4-17(6)12(18)7-5-8(14)10(15)11(9(7)13)21(16,19)20/h5-6H,2-4H2,1H3,(H2,16,19,20)
InChIKeyGUDRCGKDYLYCBK-UHFFFAOYSA-N
XLogP1.89
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 65388192
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717
(2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 876122
2,5-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65370004
2-bromo-4-fluoro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 65373226
(2-bromo-5-fluoro-4-methylphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 172913966
4-chloro-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 65376127
(2,3-difluoro-5-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 593303
(4-chloro-2-hydroxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 60975104
(2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 110728179
(5-amino-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 60974941
2,5-difluoro-3-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65369072

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide (CID 65388382) is 2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide is CC1CCCN1C(=O)c1cc(F)c(F)c(S(N)(=O)=O)c1Cl.
What is the InChIKey of 2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is GUDRCGKDYLYCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O3S/c1-6-3-2-4-17(6)12(18)7-5-8(14)10(15)11(9(7)13)21(16,19)20/h5-6H,2-4H2,1H3,(H2,16,19,20).
What are the key properties of 2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide?
2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 338.76 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 65388382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).