5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid

C15H21NO6S — CID 20505968

IUPAC5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(S(=O)(=O)N2CCCCCC2)cc1C(=O)O
InChIInChI=1S/C15H21NO6S/c1-21-12-10-13(22-2)14(9-11(12)15(17)18)23(19,20)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyGGIFQUDAVRBRKJ-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.97
Rot. Bonds5

About 5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid

5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid (PubChem CID 20505968) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid
PubChem CID20505968
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(S(=O)(=O)N2CCCCCC2)cc1C(=O)O
InChIInChI=1S/C15H21NO6S/c1-21-12-10-13(22-2)14(9-11(12)15(17)18)23(19,20)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyGGIFQUDAVRBRKJ-UHFFFAOYSA-N
XLogP1.97
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
CID 20506094
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
5-chlorosulfonyl-2,4-dimethoxybenzoic acid
CID 16771362
3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
CID 20505890
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidine
CID 1085521
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
CID 20506104
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
[4-(azocan-1-ylsulfonyl)-3-methoxyphenyl]methanol
CID 102703936
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid (CID 20505968) is 5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid is COc1cc(OC)c(S(=O)(=O)N2CCCCCC2)cc1C(=O)O.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid?
The InChIKey is GGIFQUDAVRBRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-21-12-10-13(22-2)14(9-11(12)15(17)18)23(19,20)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid?
5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid has a molecular weight of 343.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid is sourced from PubChem (CID 20505968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).