3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid

C18H18ClNO6S2 — CID 129360450

IUPAC3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H18ClNO6S2/c19-16-7-6-14(18(21)22)10-17(16)28(25,26)20(11-13-4-2-1-3-5-13)15-8-9-27(23,24)12-15/h1-7,10,15H,8-9,11-12H2,(H,21,22)/t15-/m1/s1
InChIKeyAFRPJHBGNOVPDD-OAHLLOKOSA-N
MW443.93 g/mol
LogP2.42
Rot. Bonds6

About 3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid

3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid (PubChem CID 129360450) has the molecular formula C18H18ClNO6S2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid
PubChem CID129360450
Molecular FormulaC18H18ClNO6S2
Molecular Weight443.93 g/mol
Exact Mass443.03
IUPAC Name3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H18ClNO6S2/c19-16-7-6-14(18(21)22)10-17(16)28(25,26)20(11-13-4-2-1-3-5-13)15-8-9-27(23,24)12-15/h1-7,10,15H,8-9,11-12H2,(H,21,22)/t15-/m1/s1
InChIKeyAFRPJHBGNOVPDD-OAHLLOKOSA-N
XLogP2.42
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid
CID 129360457
4-chloro-3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 43578756
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 18170868
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide
CID 60542290
N-benzyl-2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-methylacetamide
CID 113152361
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 24679147
3-[benzyl(ethyl)sulfamoyl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methoxybenzamide
CID 167908879
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 97204279
N-[benzyl(methyl)sulfamoyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 70755777
5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid
CID 164663343

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid (CID 129360450) is 3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid?
The InChIKey is AFRPJHBGNOVPDD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18ClNO6S2/c19-16-7-6-14(18(21)22)10-17(16)28(25,26)20(11-13-4-2-1-3-5-13)15-8-9-27(23,24)12-15/h1-7,10,15H,8-9,11-12H2,(H,21,22)/t15-/m1/s1.
What are the key properties of 3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid?
3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid has a molecular weight of 443.93 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid is sourced from PubChem (CID 129360450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).