N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide

C22H12Cl3F3N2O3S3 — CID 22148793

IUPACN-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(=O)c1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc(Cl)c1Sc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C22H12Cl3F3N2O3S3/c1-10(31)14-8-13(30-36(32,33)19-5-2-11(6-15(19)24)22(26,27)28)9-16(25)20(14)35-21-29-17-7-12(23)3-4-18(17)34-21/h2-9,30H,1H3
InChIKeyHVMMCHQKUZYCPU-UHFFFAOYSA-N
MW611.90 g/mol
LogP8.43
Rot. Bonds6

About N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide

N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22148793) has the molecular formula C22H12Cl3F3N2O3S3 and a molecular weight of 611.90 g/mol. Its IUPAC name is N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22148793
Molecular FormulaC22H12Cl3F3N2O3S3
Molecular Weight611.90 g/mol
Exact Mass609.90
IUPAC NameN-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(=O)c1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc(Cl)c1Sc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C22H12Cl3F3N2O3S3/c1-10(31)14-8-13(30-36(32,33)19-5-2-11(6-15(19)24)22(26,27)28)9-16(25)20(14)35-21-29-17-7-12(23)3-4-18(17)34-21/h2-9,30H,1H3
InChIKeyHVMMCHQKUZYCPU-UHFFFAOYSA-N
XLogP8.43
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.90
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 10121544
[2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium
CID 143108321
2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide
CID 22148897
2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 10188069
2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 18511626
2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 18511523
2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 87328528
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2452228
6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-N-methyl-1H-pyrazolo[5,4-b]pyridine-4-carboxamide
CID 59766653
(2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 8642974
2,4-dichloro-5-[(2-methyl-1,3-benzothiazol-5-yl)sulfamoyl]benzoic acid
CID 10432094
N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide
CID 150624367

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide (CID 22148793) is N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide is CC(=O)c1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc(Cl)c1Sc1nc2cc(Cl)ccc2s1.
What is the InChIKey of N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HVMMCHQKUZYCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3F3N2O3S3/c1-10(31)14-8-13(30-36(32,33)19-5-2-11(6-15(19)24)22(26,27)28)9-16(25)20(14)35-21-29-17-7-12(23)3-4-18(17)34-21/h2-9,30H,1H3.
What are the key properties of N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 611.90 g/mol, XLogP of 8.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22148793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).