N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide

C13H18F3NO4S — CID 146526103

IUPACN-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCO)CC(O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO4S/c1-10-3-5-11(6-4-10)22(20,21)17(7-2-8-18)9-12(19)13(14,15)16/h3-6,12,18-19H,2,7-9H2,1H3
InChIKeyWXIOJHRIOUDHAU-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.29
Rot. Bonds7

About N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide

N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide (PubChem CID 146526103) has the molecular formula C13H18F3NO4S and a molecular weight of 341.35 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
PubChem CID146526103
Molecular FormulaC13H18F3NO4S
Molecular Weight341.35 g/mol
Exact Mass341.09
IUPAC NameN-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCO)CC(O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO4S/c1-10-3-5-11(6-4-10)22(20,21)17(7-2-8-18)9-12(19)13(14,15)16/h3-6,12,18-19H,2,7-9H2,1H3
InChIKeyWXIOJHRIOUDHAU-UHFFFAOYSA-N
XLogP1.29
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
N-[(Z)-but-2-enyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 11608901
3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326496
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
CID 21288462
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
4-amino-N-ethyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 113431290

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The IUPAC name of N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide (CID 146526103) is N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCO)CC(O)C(F)(F)F)cc1.
What is the InChIKey of N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The InChIKey is WXIOJHRIOUDHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4S/c1-10-3-5-11(6-4-10)22(20,21)17(7-2-8-18)9-12(19)13(14,15)16/h3-6,12,18-19H,2,7-9H2,1H3.
What are the key properties of N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide has a molecular weight of 341.35 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 146526103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).