2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid

C15H20ClNO5S — CID 136547952

IUPAC2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid
SMILESCOCC1CCCN(S(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClNO5S/c1-22-10-11-3-2-7-17(8-6-11)23(20,21)12-4-5-13(15(18)19)14(16)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,18,19)
InChIKeyGPBGWXTXJHRGEH-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.48
Rot. Bonds5

About 2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid

2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid (PubChem CID 136547952) has the molecular formula C15H20ClNO5S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid
PubChem CID136547952
Molecular FormulaC15H20ClNO5S
Molecular Weight361.85 g/mol
Exact Mass361.08
IUPAC Name2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid
SMILESCOCC1CCCN(S(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClNO5S/c1-22-10-11-3-2-7-17(8-6-11)23(20,21)12-4-5-13(15(18)19)14(16)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,18,19)
InChIKeyGPBGWXTXJHRGEH-UHFFFAOYSA-N
XLogP2.48
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid (CID 136547952) is 2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid is COCC1CCCN(S(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid?
The InChIKey is GPBGWXTXJHRGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5S/c1-22-10-11-3-2-7-17(8-6-11)23(20,21)12-4-5-13(15(18)19)14(16)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,18,19).
What are the key properties of 2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid?
2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid has a molecular weight of 361.85 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 136547952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).