N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide

C26H16F6N2O2S3 — CID 45273119

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H16F6N2O2S3/c1-14-13-37-24(22(14)23-33-20-4-2-3-5-21(20)38-23)34-39(35,36)19-8-6-15(7-9-19)16-10-17(25(27,28)29)12-18(11-16)26(30,31)32/h2-13,34H,1H3
InChIKeyKAHOAWAVUSPPDW-UHFFFAOYSA-N
MW598.62 g/mol
LogP8.84
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 45273119) has the molecular formula C26H16F6N2O2S3 and a molecular weight of 598.62 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID45273119
Molecular FormulaC26H16F6N2O2S3
Molecular Weight598.62 g/mol
Exact Mass598.03
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H16F6N2O2S3/c1-14-13-37-24(22(14)23-33-20-4-2-3-5-21(20)38-23)34-39(35,36)19-8-6-15(7-9-19)16-10-17(25(27,28)29)12-18(11-16)26(30,31)32/h2-13,34H,1H3
InChIKeyKAHOAWAVUSPPDW-UHFFFAOYSA-N
XLogP8.84
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide
CID 45267962
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide
CID 45269720
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 45267187
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
CID 23613647
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide
CID 46392586
2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole
CID 171056417
sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate
CID 23710157
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide
CID 45269690
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 46392597
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate
CID 6975808
4-(1,3-benzothiazol-2-yl)-N-hydroxythiophene-2-sulfonamide
CID 11674022

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide (CID 45273119) is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide is Cc1csc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1-c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is KAHOAWAVUSPPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N2O2S3/c1-14-13-37-24(22(14)23-33-20-4-2-3-5-21(20)38-23)34-39(35,36)19-8-6-15(7-9-19)16-10-17(25(27,28)29)12-18(11-16)26(30,31)32/h2-13,34H,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 598.62 g/mol, XLogP of 8.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 45273119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).