2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide

C12H14BrFN2O4S — CID 103540977

IUPAC2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCOC1CCN(C(=O)c2cc(S(N)(=O)=O)c(Br)cc2F)C1
InChIInChI=1S/C12H14BrFN2O4S/c1-20-7-2-3-16(6-7)12(17)8-4-11(21(15,18)19)9(13)5-10(8)14/h4-5,7H,2-3,6H2,1H3,(H2,15,18,19)
InChIKeyVKCIFXPPNKMTCO-UHFFFAOYSA-N
MW381.22 g/mol
LogP1.10
Rot. Bonds3

About 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide

2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 103540977) has the molecular formula C12H14BrFN2O4S and a molecular weight of 381.22 g/mol. Its IUPAC name is 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID103540977
Molecular FormulaC12H14BrFN2O4S
Molecular Weight381.22 g/mol
Exact Mass379.98
IUPAC Name2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCOC1CCN(C(=O)c2cc(S(N)(=O)=O)c(Br)cc2F)C1
InChIInChI=1S/C12H14BrFN2O4S/c1-20-7-2-3-16(6-7)12(17)8-4-11(21(15,18)19)9(13)5-10(8)14/h4-5,7H,2-3,6H2,1H3,(H2,15,18,19)
InChIKeyVKCIFXPPNKMTCO-UHFFFAOYSA-N
XLogP1.10
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540919
4-chloro-2-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103541001
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540940
2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540926
4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
CID 103531290
4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 65388554
2-bromo-4-fluoro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 65373226
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540928
2,4-dichloro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540948
2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide
CID 103540992
2-bromo-5-(3-methoxypiperidine-1-carbonyl)furan-3-sulfonamide
CID 102970878
4-bromo-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 60729832

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide (CID 103540977) is 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide is COC1CCN(C(=O)c2cc(S(N)(=O)=O)c(Br)cc2F)C1.
What is the InChIKey of 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is VKCIFXPPNKMTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O4S/c1-20-7-2-3-16(6-7)12(17)8-4-11(21(15,18)19)9(13)5-10(8)14/h4-5,7H,2-3,6H2,1H3,(H2,15,18,19).
What are the key properties of 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide?
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 381.22 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 103540977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).