2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide

C16H23ClN2O5S2 — CID 8501587

IUPAC2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23ClN2O5S2/c1-4-8-19(12-7-9-25(21,22)11-12)16(20)14-10-13(5-6-15(14)17)26(23,24)18(2)3/h5-6,10,12H,4,7-9,11H2,1-3H3/t12-/m0/s1
InChIKeyMNIDOOFIYUPKNL-LBPRGKRZSA-N
MW422.96 g/mol
LogP1.63
Rot. Bonds6

About 2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide

2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide (PubChem CID 8501587) has the molecular formula C16H23ClN2O5S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
PubChem CID8501587
Molecular FormulaC16H23ClN2O5S2
Molecular Weight422.96 g/mol
Exact Mass422.07
IUPAC Name2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23ClN2O5S2/c1-4-8-19(12-7-9-25(21,22)11-12)16(20)14-10-13(5-6-15(14)17)26(23,24)18(2)3/h5-6,10,12H,4,7-9,11H2,1-3H3/t12-/m0/s1
InChIKeyMNIDOOFIYUPKNL-LBPRGKRZSA-N
XLogP1.63
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 55483224
N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 55377218
5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide
CID 24978947
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide
CID 42997168
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide
CID 55573266
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-methyl-5-methylsulfonylbenzamide
CID 8834152
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-propylbenzamide
CID 78816353
5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
CID 78789197
N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide
CID 55358415
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide?
The IUPAC name of 2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide (CID 8501587) is 2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide.
What is the SMILES notation for 2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide?
The canonical SMILES for 2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide is CCCN(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide?
The InChIKey is MNIDOOFIYUPKNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23ClN2O5S2/c1-4-8-19(12-7-9-25(21,22)11-12)16(20)14-10-13(5-6-15(14)17)26(23,24)18(2)3/h5-6,10,12H,4,7-9,11H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide?
2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide has a molecular weight of 422.96 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide is sourced from PubChem (CID 8501587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).