4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide

C16H15ClN3O5S+ — CID 142170734

IUPAC4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide
SMILESO=C1NC(=O)[C@H](CNS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)[NH2+]1
InChIInChI=1S/C16H14ClN3O5S/c17-12-3-1-2-4-14(12)25-10-5-7-11(8-6-10)26(23,24)18-9-13-15(21)20-16(22)19-13/h1-8,13,18H,9H2,(H2,19,20,21,22)/p+1/t13-/m0/s1
InChIKeyVQWHLVMEHAQXQG-ZDUSSCGKSA-O
MW396.83 g/mol
LogP0.59
Rot. Bonds6

About 4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide

4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide (PubChem CID 142170734) has the molecular formula C16H15ClN3O5S+ and a molecular weight of 396.83 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide
PubChem CID142170734
Molecular FormulaC16H15ClN3O5S+
Molecular Weight396.83 g/mol
Exact Mass396.04
IUPAC Name4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide
SMILESO=C1NC(=O)[C@H](CNS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)[NH2+]1
InChIInChI=1S/C16H14ClN3O5S/c17-12-3-1-2-4-14(12)25-10-5-7-11(8-6-10)26(23,24)18-9-13-15(21)20-16(22)19-13/h1-8,13,18H,9H2,(H2,19,20,21,22)/p+1/t13-/m0/s1
InChIKeyVQWHLVMEHAQXQG-ZDUSSCGKSA-O
XLogP0.59
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenoxy)-N-[(4S)-2-oxopiperidin-4-yl]benzenesulfonamide
CID 177658403
2-[(2R)-1-[4-(2-chlorophenoxy)phenyl]sulfonylpyrrolidin-2-yl]-N-methylacetamide
CID 177660828
(3S)-1-[4-(2-chlorophenoxy)phenyl]sulfonyl-N-methylpyrrolidine-3-carboxamide
CID 177661493
4-(2-chlorophenoxy)-N-[[(3R)-2-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 177661870
(2S)-3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-N,2-dimethylpropanamide
CID 177662391
(2R)-1-[4-(2-chlorophenoxy)phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 177663687
1-[4-(2-chlorophenoxy)phenyl]sulfonyl-N-methylazetidine-3-carboxamide
CID 177664220
3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-N-methylpropanamide
CID 177664789
(3R)-3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-N-methylbutanamide
CID 177664830
(3R)-4-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-N-hydroxy-1-N-(2-pyrrolidin-1-ylethyl)piperazine-1,3-dicarboxamide
CID 57977913
N-[(1R)-1-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 59710503
N-[[(4S)-2,5-dioxoimidazolidin-4-yl]methyl]-4-(4-fluorophenoxy)-N-methylbenzenesulfonamide
CID 59710528

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide (CID 142170734) is 4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide is O=C1NC(=O)[C@H](CNS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)[NH2+]1.
What is the InChIKey of 4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide?
The InChIKey is VQWHLVMEHAQXQG-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H14ClN3O5S/c17-12-3-1-2-4-14(12)25-10-5-7-11(8-6-10)26(23,24)18-9-13-15(21)20-16(22)19-13/h1-8,13,18H,9H2,(H2,19,20,21,22)/p+1/t13-/m0/s1.
What are the key properties of 4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide?
4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide has a molecular weight of 396.83 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-N-[[(4S)-2,5-dioxoimidazolidin-3-ium-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 142170734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).