2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid

C14H20N2O4S — CID 62825341

IUPAC2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
SMILESCc1cccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)c1
InChIInChI=1S/C14H20N2O4S/c1-12-4-2-5-13(10-12)21(19,20)16-7-3-6-15(8-9-16)11-14(17)18/h2,4-5,10H,3,6-9,11H2,1H3,(H,17,18)
InChIKeyBQMBUFNIALNBQB-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.78
Rot. Bonds4

About 2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid

2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid (PubChem CID 62825341) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
PubChem CID62825341
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
SMILESCc1cccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)c1
InChIInChI=1S/C14H20N2O4S/c1-12-4-2-5-13(10-12)21(19,20)16-7-3-6-15(8-9-16)11-14(17)18/h2,4-5,10H,3,6-9,11H2,1H3,(H,17,18)
InChIKeyBQMBUFNIALNBQB-UHFFFAOYSA-N
XLogP0.78
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366633
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 119135082
N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 110799696
phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799319
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid
CID 62824486
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659021
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 17423043

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid (CID 62825341) is 2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid is Cc1cccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid?
The InChIKey is BQMBUFNIALNBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-12-4-2-5-13(10-12)21(19,20)16-7-3-6-15(8-9-16)11-14(17)18/h2,4-5,10H,3,6-9,11H2,1H3,(H,17,18).
What are the key properties of 2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid has a molecular weight of 312.39 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62825341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).