5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid

C13H17FN2O4S — CID 81426509

IUPAC5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)N2CCCNCC2)cc(C(=O)O)c1F
InChIInChI=1S/C13H17FN2O4S/c1-9-7-10(8-11(12(9)14)13(17)18)21(19,20)16-5-2-3-15-4-6-16/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKeyPTRQMGFEDMHJKR-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.82
Rot. Bonds3

About 5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid

5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid (PubChem CID 81426509) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid
PubChem CID81426509
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)N2CCCNCC2)cc(C(=O)O)c1F
InChIInChI=1S/C13H17FN2O4S/c1-9-7-10(8-11(12(9)14)13(17)18)21(19,20)16-5-2-3-15-4-6-16/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKeyPTRQMGFEDMHJKR-UHFFFAOYSA-N
XLogP0.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid
CID 107215642
5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid
CID 81426701
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
CID 61405052
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 120706977
1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963568
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81461648
1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963163
5-(1,4-diazepan-1-ylsulfonyl)-2-methoxy-N-methylbenzamide;hydrochloride
CID 154907802

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid (CID 81426509) is 5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid is Cc1cc(S(=O)(=O)N2CCCNCC2)cc(C(=O)O)c1F.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid?
The InChIKey is PTRQMGFEDMHJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-9-7-10(8-11(12(9)14)13(17)18)21(19,20)16-5-2-3-15-4-6-16/h7-8,15H,2-6H2,1H3,(H,17,18).
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid?
5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid has a molecular weight of 316.35 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 81426509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).