(E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid

C16H11ClF3NO4S — CID 155125581

IUPAC(E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C16H11ClF3NO4S/c17-13-6-5-11(16(18,19)20)9-14(13)21-26(24,25)12-3-1-2-10(8-12)4-7-15(22)23/h1-9,21H,(H,22,23)/b7-4+
InChIKeyFIBBWKHMQSNONI-QPJJXVBHSA-N
MW405.78 g/mol
LogP4.26
Rot. Bonds5

About (E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 155125581) has the molecular formula C16H11ClF3NO4S and a molecular weight of 405.78 g/mol. Its IUPAC name is (E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID155125581
Molecular FormulaC16H11ClF3NO4S
Molecular Weight405.78 g/mol
Exact Mass405.00
IUPAC Name(E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C16H11ClF3NO4S/c17-13-6-5-11(16(18,19)20)9-14(13)21-26(24,25)12-3-1-2-10(8-12)4-7-15(22)23/h1-9,21H,(H,22,23)/b7-4+
InChIKeyFIBBWKHMQSNONI-QPJJXVBHSA-N
XLogP4.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.78
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 20780415
methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
CID 155135938
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 874240
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-N-(3,4-dichlorophenyl)benzamide
CID 2341223
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-N,N-diethylbenzamide
CID 26583597
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(phenylsulfamoyl)benzamide
CID 19257338
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
4-(benzenesulfonamido)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 46763134
3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 3530027
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100573030
3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019562

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid (CID 155125581) is (E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of (E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is FIBBWKHMQSNONI-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H11ClF3NO4S/c17-13-6-5-11(16(18,19)20)9-14(13)21-26(24,25)12-3-1-2-10(8-12)4-7-15(22)23/h1-9,21H,(H,22,23)/b7-4+.
What are the key properties of (E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 405.78 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155125581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).