3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide

C11H15ClN2O4S2 — CID 106059892

IUPAC3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NC2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C11H15ClN2O4S2/c12-11-2-1-10(5-8(11)6-13)20(17,18)14-9-3-4-19(15,16)7-9/h1-2,5,9,14H,3-4,6-7,13H2
InChIKeyDBGZYVNDORYRCU-UHFFFAOYSA-N
MW338.84 g/mol
LogP0.26
Rot. Bonds4

About 3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide

3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide (PubChem CID 106059892) has the molecular formula C11H15ClN2O4S2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
PubChem CID106059892
Molecular FormulaC11H15ClN2O4S2
Molecular Weight338.84 g/mol
Exact Mass338.02
IUPAC Name3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NC2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C11H15ClN2O4S2/c12-11-2-1-10(5-8(11)6-13)20(17,18)14-9-3-4-19(15,16)7-9/h1-2,5,9,14H,3-4,6-7,13H2
InChIKeyDBGZYVNDORYRCU-UHFFFAOYSA-N
XLogP0.26
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-4-chloro-N-(3,3-dimethylcyclopentyl)benzenesulfonamide
CID 114552139
N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106059838
N-[2-chloro-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]acetamide
CID 2810894
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide
CID 43389408
3-(aminomethyl)-4-chloro-N-(1-cyclopentylethyl)benzenesulfonamide
CID 106066129
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778
4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide
CID 106832865
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27711021
5-[(1,1-dioxothiolan-3-yl)sulfamoyl]-2-methoxybenzamide
CID 146024517

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide (CID 106059892) is 3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide is NCc1cc(S(=O)(=O)NC2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of 3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide?
The InChIKey is DBGZYVNDORYRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S2/c12-11-2-1-10(5-8(11)6-13)20(17,18)14-9-3-4-19(15,16)7-9/h1-2,5,9,14H,3-4,6-7,13H2.
What are the key properties of 3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide has a molecular weight of 338.84 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106059892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).