5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid

C14H18ClNO5S — CID 20506094

IUPAC5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
SMILESCOc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1C(=O)O
InChIInChI=1S/C14H18ClNO5S/c1-21-12-9-11(15)13(8-10(12)14(17)18)22(19,20)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyDNFUGCRTYQQXPG-UHFFFAOYSA-N
MW347.82 g/mol
LogP2.61
Rot. Bonds4

About 5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid

5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid (PubChem CID 20506094) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
PubChem CID20506094
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
SMILESCOc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1C(=O)O
InChIInChI=1S/C14H18ClNO5S/c1-21-12-9-11(15)13(8-10(12)14(17)18)22(19,20)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyDNFUGCRTYQQXPG-UHFFFAOYSA-N
XLogP2.61
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid
CID 20505968
5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
CID 20506104
4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
CID 10517227
1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068483
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110757932
3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
CID 20505890
1-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1085510
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773
3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
CID 26620619
N-(4-chloro-2-methoxy-5-methylphenyl)-2-piperidin-1-ylsulfonylbenzamide
CID 31289322

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid (CID 20506094) is 5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid is COc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1C(=O)O.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid?
The InChIKey is DNFUGCRTYQQXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-21-12-9-11(15)13(8-10(12)14(17)18)22(19,20)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3,(H,17,18).
What are the key properties of 5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid?
5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid has a molecular weight of 347.82 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 20506094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).