(E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid

C17H12N2O6S — CID 10690638

IUPAC(E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid
SMILESO=C(O)/C=C/C#Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H12N2O6S/c20-17(21)7-2-1-4-13-5-3-6-14(12-13)18-26(24,25)16-10-8-15(9-11-16)19(22)23/h2-3,5-12,18H,(H,20,21)/b7-2+
InChIKeyQELSEMLUOLKMIU-FARCUNLSSA-N
MW372.36 g/mol
LogP2.39
Rot. Bonds5

About (E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid

(E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid (PubChem CID 10690638) has the molecular formula C17H12N2O6S and a molecular weight of 372.36 g/mol. Its IUPAC name is (E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid.

Molecular Properties

Compound Name(E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid
PubChem CID10690638
Molecular FormulaC17H12N2O6S
Molecular Weight372.36 g/mol
Exact Mass372.04
IUPAC Name(E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid
SMILESO=C(O)/C=C/C#Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H12N2O6S/c20-17(21)7-2-1-4-13-5-3-6-14(12-13)18-26(24,25)16-10-8-15(9-11-16)19(22)23/h2-3,5-12,18H,(H,20,21)/b7-2+
InChIKeyQELSEMLUOLKMIU-FARCUNLSSA-N
XLogP2.39
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-5-[3-[(4-methylphenyl)sulfonylamino]phenyl]pent-2-en-4-ynamide
CID 10570243
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
N-[3-[(Z)-pent-3-en-1-ynyl]phenyl]benzenesulfonamide
CID 170620107
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
CID 1116085
N-[3-[(4-nitrophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35540750
N,N-dimethyl-3-[(4-nitrophenyl)sulfonylamino]benzamide
CID 24629243
(E)-N-(2-aminophenyl)-5-[3-(benzenesulfonamido)phenyl]pent-2-en-4-ynamide;(E)-N-(2-aminophenyl)-5-[4-(benzenesulfonamido)phenyl]pent-2-en-4-ynamide;(E)-5-[4-(benzenesulfonamido)phenyl]-N-hydroxypent-2-en-4-ynamide
CID 158521764
N-(3-prop-1-ynylphenyl)benzenesulfonamide
CID 155934453
2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 3761371
N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide
CID 23341646
N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzenesulfonamide
CID 3397659

Frequently Asked Questions

What is the IUPAC name of (E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid?
The IUPAC name of (E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid (CID 10690638) is (E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid.
What is the SMILES notation for (E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid?
The canonical SMILES for (E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid is O=C(O)/C=C/C#Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid?
The InChIKey is QELSEMLUOLKMIU-FARCUNLSSA-N. The full InChI is InChI=1S/C17H12N2O6S/c20-17(21)7-2-1-4-13-5-3-6-14(12-13)18-26(24,25)16-10-8-15(9-11-16)19(22)23/h2-3,5-12,18H,(H,20,21)/b7-2+.
What are the key properties of (E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid?
(E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid has a molecular weight of 372.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynoic acid is sourced from PubChem (CID 10690638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).