4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid

C17H22N4O7S2 — CID 21340802

IUPAC4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(C)cn3)CCC2C(=O)O)cc1
InChIInChI=1S/C17H22N4O7S2/c1-19-11-16(18-12-19)30(26,27)20-8-7-15(17(22)23)21(10-9-20)29(24,25)14-5-3-13(28-2)4-6-14/h3-6,11-12,15H,7-10H2,1-2H3,(H,22,23)
InChIKeyDYLVCUGHHBGYOY-UHFFFAOYSA-N
MW458.52 g/mol
LogP-0.03
Rot. Bonds6

About 4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid

4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid (PubChem CID 21340802) has the molecular formula C17H22N4O7S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid
PubChem CID21340802
Molecular FormulaC17H22N4O7S2
Molecular Weight458.52 g/mol
Exact Mass458.09
IUPAC Name4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(C)cn3)CCC2C(=O)O)cc1
InChIInChI=1S/C17H22N4O7S2/c1-19-11-16(18-12-19)30(26,27)20-8-7-15(17(22)23)21(10-9-20)29(24,25)14-5-3-13(28-2)4-6-14/h3-6,11-12,15H,7-10H2,1-2H3,(H,22,23)
InChIKeyDYLVCUGHHBGYOY-UHFFFAOYSA-N
XLogP-0.03
TPSA139.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid with MolForge

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Related Compounds

N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide
CID 21340801
4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 71809049
1-(4-methoxyphenyl)-4-(1-methylimidazol-4-yl)sulfonylpiperazine
CID 20958623
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 161339036
[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 90405790
1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylphenoxy)piperidine
CID 131934981
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid;hydrochloride
CID 161339035
(3R)-N-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 92710886
N-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20958655
4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80673248
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid (CID 21340802) is 4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid is COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(C)cn3)CCC2C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid?
The InChIKey is DYLVCUGHHBGYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O7S2/c1-19-11-16(18-12-19)30(26,27)20-8-7-15(17(22)23)21(10-9-20)29(24,25)14-5-3-13(28-2)4-6-14/h3-6,11-12,15H,7-10H2,1-2H3,(H,22,23).
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid?
4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid has a molecular weight of 458.52 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid is sourced from PubChem (CID 21340802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).