4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C20H24ClF3N4O2S — CID 177005973

IUPAC4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCC(C)(N)CCC1CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
InChIInChI=1S/C20H24ClF3N4O2S/c1-20(2,25)8-6-12-7-9-28(11-12)14-10-13(22)19(18(24)17(14)21)31(29,30)27-16-5-3-4-15(23)26-16/h3-5,10,12H,6-9,11,25H2,1-2H3,(H,26,27)
InChIKeyZXJPIOCFVXJCDM-UHFFFAOYSA-N
MW476.95 g/mol
LogP4.30
Rot. Bonds7

About 4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 177005973) has the molecular formula C20H24ClF3N4O2S and a molecular weight of 476.95 g/mol. Its IUPAC name is 4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID177005973
Molecular FormulaC20H24ClF3N4O2S
Molecular Weight476.95 g/mol
Exact Mass476.13
IUPAC Name4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCC(C)(N)CCC1CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
InChIInChI=1S/C20H24ClF3N4O2S/c1-20(2,25)8-6-12-7-9-28(11-12)14-10-13(22)19(18(24)17(14)21)31(29,30)27-16-5-3-4-15(23)26-16/h3-5,10,12H,6-9,11,25H2,1-2H3,(H,26,27)
InChIKeyZXJPIOCFVXJCDM-UHFFFAOYSA-N
XLogP4.30
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 177005973) is 4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is CC(C)(N)CCC1CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1.
What is the InChIKey of 4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is ZXJPIOCFVXJCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N4O2S/c1-20(2,25)8-6-12-7-9-28(11-12)14-10-13(22)19(18(24)17(14)21)31(29,30)27-16-5-3-4-15(23)26-16/h3-5,10,12H,6-9,11,25H2,1-2H3,(H,26,27).
What are the key properties of 4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 476.95 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 177005973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).