3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid

C16H23NO6S2 — CID 129360457

IUPAC3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid
SMILESCCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C16H23NO6S2/c1-3-4-8-17(14-7-9-24(20,21)11-14)25(22,23)15-10-13(16(18)19)6-5-12(15)2/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyVVQGXMXTILEDSZ-AWEZNQCLSA-N
MW389.50 g/mol
LogP1.67
Rot. Bonds7

About 3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid

3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid (PubChem CID 129360457) has the molecular formula C16H23NO6S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid
PubChem CID129360457
Molecular FormulaC16H23NO6S2
Molecular Weight389.50 g/mol
Exact Mass389.10
IUPAC Name3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid
SMILESCCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C16H23NO6S2/c1-3-4-8-17(14-7-9-24(20,21)11-14)25(22,23)15-10-13(16(18)19)6-5-12(15)2/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyVVQGXMXTILEDSZ-AWEZNQCLSA-N
XLogP1.67
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid
CID 43270265
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129370557
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260447
N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260448
3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 43578757
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
CID 7452405
3-(diethylsulfamoyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-methylbenzamide
CID 97028486
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]methanesulfonamide
CID 7260297
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 7275916
3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid
CID 129360450
2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide
CID 26942262

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid (CID 129360457) is 3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid is CCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid?
The InChIKey is VVQGXMXTILEDSZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO6S2/c1-3-4-8-17(14-7-9-24(20,21)11-14)25(22,23)15-10-13(16(18)19)6-5-12(15)2/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid?
3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid has a molecular weight of 389.50 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 129360457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).