4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide

C18H21FN2O5S2 — CID 100691399

IUPAC4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C18H21FN2O5S2/c1-13-11-14(19)5-8-18(13)27(22,23)20-16-12-15(6-7-17(16)26-2)28(24,25)21-9-3-4-10-21/h5-8,11-12,20H,3-4,9-10H2,1-2H3
InChIKeyUVBPOVGYKPRGHI-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.73
Rot. Bonds6

About 4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide

4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide (PubChem CID 100691399) has the molecular formula C18H21FN2O5S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
PubChem CID100691399
Molecular FormulaC18H21FN2O5S2
Molecular Weight428.51 g/mol
Exact Mass428.09
IUPAC Name4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C18H21FN2O5S2/c1-13-11-14(19)5-8-18(13)27(22,23)20-16-12-15(6-7-17(16)26-2)28(24,25)21-9-3-4-10-21/h5-8,11-12,20H,3-4,9-10H2,1-2H3
InChIKeyUVBPOVGYKPRGHI-UHFFFAOYSA-N
XLogP2.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
4-fluoro-N-(5-fluoro-2-methoxyphenyl)-2-methylbenzenesulfonamide
CID 110776614
3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 46772852
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide
CID 29099743
4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide
CID 4968859
N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-2,4-dimethylbenzenesulfonamide
CID 71903150
2-(4-fluoroanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9098686
1-N,3-N-bis(4-fluoro-2-methylphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 138393240
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-3-sulfonamide
CID 166184500
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6499996
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-2-sulfonamide
CID 166348760

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide (CID 100691399) is 4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(F)cc1C.
What is the InChIKey of 4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide?
The InChIKey is UVBPOVGYKPRGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S2/c1-13-11-14(19)5-8-18(13)27(22,23)20-16-12-15(6-7-17(16)26-2)28(24,25)21-9-3-4-10-21/h5-8,11-12,20H,3-4,9-10H2,1-2H3.
What are the key properties of 4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide?
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 100691399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).