2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

C19H22F3NO5S2 — CID 70692269

IUPAC2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C19H22F3NO5S2/c1-13(2)23(15-11-9-14(10-12-15)18(3,24)19(20,21)22)30(27,28)17-8-6-5-7-16(17)29(4,25)26/h5-13,24H,1-4H3
InChIKeyUJYRFOYKBGFQSN-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.46
Rot. Bonds6

About 2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 70692269) has the molecular formula C19H22F3NO5S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID70692269
Molecular FormulaC19H22F3NO5S2
Molecular Weight465.52 g/mol
Exact Mass465.09
IUPAC Name2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C19H22F3NO5S2/c1-13(2)23(15-11-9-14(10-12-15)18(3,24)19(20,21)22)30(27,28)17-8-6-5-7-16(17)29(4,25)26/h5-13,24H,1-4H3
InChIKeyUJYRFOYKBGFQSN-UHFFFAOYSA-N
XLogP3.46
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 447912
CID 447912
CID 10112384
CID 10112384
CID 24776332
CID 24776332
CID 56832521
CID 56832521
CID 16072077
CID 16072077
CID 24776331
CID 24776331
CID 24776333
CID 24776333
CID 24776334
CID 24776334
CID 24776338
CID 24776338
CID 24776339
CID 24776339
CID 24776340
CID 24776340
CID 1206091
CID 1206091

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 70692269) is 2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is UJYRFOYKBGFQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO5S2/c1-13(2)23(15-11-9-14(10-12-15)18(3,24)19(20,21)22)30(27,28)17-8-6-5-7-16(17)29(4,25)26/h5-13,24H,1-4H3.
What are the key properties of 2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 465.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 70692269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).