5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid

C16H22N2O7S — CID 136578087

IUPAC5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)N2CCCN(C(C)=O)CC2)cc(C(=O)O)c1OC
InChIInChI=1S/C16H22N2O7S/c1-11(19)17-5-4-6-18(8-7-17)26(22,23)12-9-13(16(20)21)15(25-3)14(10-12)24-2/h9-10H,4-8H2,1-3H3,(H,20,21)
InChIKeyPCHPOBFLIQBNHY-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.64
Rot. Bonds5

About 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid

5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid (PubChem CID 136578087) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
PubChem CID136578087
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)N2CCCN(C(C)=O)CC2)cc(C(=O)O)c1OC
InChIInChI=1S/C16H22N2O7S/c1-11(19)17-5-4-6-18(8-7-17)26(22,23)12-9-13(16(20)21)15(25-3)14(10-12)24-2/h9-10H,4-8H2,1-3H3,(H,20,21)
InChIKeyPCHPOBFLIQBNHY-UHFFFAOYSA-N
XLogP0.64
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
CID 20505890
1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3752352
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
CID 166264354
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26687870
1-[4-(2,4,6-trimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110817100
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24552262
1-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 50876377
1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3831126

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid (CID 136578087) is 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid is COc1cc(S(=O)(=O)N2CCCN(C(C)=O)CC2)cc(C(=O)O)c1OC.
What is the InChIKey of 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid?
The InChIKey is PCHPOBFLIQBNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-11(19)17-5-4-6-18(8-7-17)26(22,23)12-9-13(16(20)21)15(25-3)14(10-12)24-2/h9-10H,4-8H2,1-3H3,(H,20,21).
What are the key properties of 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid?
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid has a molecular weight of 386.43 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 136578087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).