3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide

C12H17ClFNO3S — CID 54916249

IUPAC3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCCO)S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO3S/c1-9(2)15(7-4-8-16)19(17,18)11-6-3-5-10(13)12(11)14/h3,5-6,9,16H,4,7-8H2,1-2H3
InChIKeyDPLWNBIRGMARJV-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.26
Rot. Bonds6

About 3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide

3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 54916249) has the molecular formula C12H17ClFNO3S and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID54916249
Molecular FormulaC12H17ClFNO3S
Molecular Weight309.79 g/mol
Exact Mass309.06
IUPAC Name3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCCO)S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO3S/c1-9(2)15(7-4-8-16)19(17,18)11-6-3-5-10(13)12(11)14/h3,5-6,9,16H,4,7-8H2,1-2H3
InChIKeyDPLWNBIRGMARJV-UHFFFAOYSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-2-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829469
3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 115992192
ethyl 2-[(3-chloro-2-fluorophenyl)sulfonyl-propan-2-ylamino]acetate
CID 61022883
N-(3-hydroxypropyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 54916342
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596982
3-chloro-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502012
4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 115329913
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 61042574
2,5-dichloro-N-(3-hydroxypropyl)-3,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 61039183
(2R)-2-[(3-chloro-2-fluorophenyl)sulfonylamino]propanoic acid
CID 54991248

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide (CID 54916249) is 3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCCO)S(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is DPLWNBIRGMARJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO3S/c1-9(2)15(7-4-8-16)19(17,18)11-6-3-5-10(13)12(11)14/h3,5-6,9,16H,4,7-8H2,1-2H3.
What are the key properties of 3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide?
3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 309.79 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 54916249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).