2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide

C19H16Cl2F6N4O5S — CID 167080477

IUPAC2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(OC(F)(F)F)c(F)c1N1CCN(C(=O)CNc2cc(Cl)c(Cl)cc2O)CC1
InChIInChI=1S/C19H16Cl2F6N4O5S/c20-8-5-10(11(32)6-9(8)21)29-7-12(33)30-1-3-31(4-2-30)16-15(24)17(36-19(25,26)27)13(22)14(23)18(16)37(28,34)35/h5-6,29,32H,1-4,7H2,(H2,28,34,35)
InChIKeyMAYURSLAWBTNTM-UHFFFAOYSA-N
MW597.32 g/mol
LogP3.42
Rot. Bonds6

About 2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide

2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 167080477) has the molecular formula C19H16Cl2F6N4O5S and a molecular weight of 597.32 g/mol. Its IUPAC name is 2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID167080477
Molecular FormulaC19H16Cl2F6N4O5S
Molecular Weight597.32 g/mol
Exact Mass596.01
IUPAC Name2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(OC(F)(F)F)c(F)c1N1CCN(C(=O)CNc2cc(Cl)c(Cl)cc2O)CC1
InChIInChI=1S/C19H16Cl2F6N4O5S/c20-8-5-10(11(32)6-9(8)21)29-7-12(33)30-1-3-31(4-2-30)16-15(24)17(36-19(25,26)27)13(22)14(23)18(16)37(28,34)35/h5-6,29,32H,1-4,7H2,(H2,28,34,35)
InChIKeyMAYURSLAWBTNTM-UHFFFAOYSA-N
XLogP3.42
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.32
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
CID 167080301
1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride
CID 131734446
1-(4-acetylpiperazin-1-yl)-2-(4-chloro-2-hydroxy-5-methylanilino)ethanone
CID 134369108
2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 33483989
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone
CID 51490486
2-(2,5-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002270
2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 60631356
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 90460824
2-(4-chloro-2-fluoroanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2486451
1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819730
2-[2-chloro-4-(trifluoromethyl)anilino]-1-piperidin-1-ylethanone
CID 60694052
2-(2,3-dichloroanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002179

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide (CID 167080477) is 2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(OC(F)(F)F)c(F)c1N1CCN(C(=O)CNc2cc(Cl)c(Cl)cc2O)CC1.
What is the InChIKey of 2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is MAYURSLAWBTNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F6N4O5S/c20-8-5-10(11(32)6-9(8)21)29-7-12(33)30-1-3-31(4-2-30)16-15(24)17(36-19(25,26)27)13(22)14(23)18(16)37(28,34)35/h5-6,29,32H,1-4,7H2,(H2,28,34,35).
What are the key properties of 2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide?
2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 597.32 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 167080477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).