5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide

C18H18ClFN2O4S3 — CID 131968435

IUPAC5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide
SMILESC=C(C)/C=C(NS(=O)(=O)c1ccc(Cl)s1)\C(=C/C)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18ClFN2O4S3/c1-4-15(21-28(23,24)14-7-5-13(20)6-8-14)16(11-12(2)3)22-29(25,26)18-10-9-17(19)27-18/h4-11,21-22H,2H2,1,3H3/b15-4+,16-11+
InChIKeyNLTMJGIAYQCTCT-URWGOJBTSA-N
MW477.00 g/mol
LogP4.16
Rot. Bonds8

About 5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide

5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide (PubChem CID 131968435) has the molecular formula C18H18ClFN2O4S3 and a molecular weight of 477.00 g/mol. Its IUPAC name is 5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide
PubChem CID131968435
Molecular FormulaC18H18ClFN2O4S3
Molecular Weight477.00 g/mol
Exact Mass476.01
IUPAC Name5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide
SMILESC=C(C)/C=C(NS(=O)(=O)c1ccc(Cl)s1)\C(=C/C)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18ClFN2O4S3/c1-4-15(21-28(23,24)14-7-5-13(20)6-8-14)16(11-12(2)3)22-29(25,26)18-10-9-17(19)27-18/h4-11,21-22H,2H2,1,3H3/b15-4+,16-11+
InChIKeyNLTMJGIAYQCTCT-URWGOJBTSA-N
XLogP4.16
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.00
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-prop-1-en-2-ylbenzenesulfonamide
CID 175173681
N-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanamide
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N'-(5-chlorothiophen-2-yl)sulfonylacetohydrazide
CID 8500723
5-chloro-N-[1-(4-fluorophenyl)cyclopropyl]thiophene-2-sulfonamide
CID 16674138
2-amino-N-(5-chlorothiophen-2-yl)sulfonylacetamide
CID 68844992
1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea
CID 2141687
N-[4-[(5-chlorothiophen-2-yl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772945
4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616524
5-chloro-N-[6-(trifluoromethyl)-3-pyridinyl]thiophene-2-sulfonamide
CID 166188989
1-(5-chlorothiophen-2-yl)sulfonyl-3-propylurea
CID 134117146
N-[(5-chlorothiophen-2-yl)methyl]-3-[(4-fluorophenyl)sulfonylamino]-N-methylpropanamide
CID 51177409
5-chloro-N'-(4-ethoxyphenyl)sulfonylthiophene-2-sulfonohydrazide
CID 8523166

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide (CID 131968435) is 5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide is C=C(C)/C=C(NS(=O)(=O)c1ccc(Cl)s1)\C(=C/C)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide?
The InChIKey is NLTMJGIAYQCTCT-URWGOJBTSA-N. The full InChI is InChI=1S/C18H18ClFN2O4S3/c1-4-15(21-28(23,24)14-7-5-13(20)6-8-14)16(11-12(2)3)22-29(25,26)18-10-9-17(19)27-18/h4-11,21-22H,2H2,1,3H3/b15-4+,16-11+.
What are the key properties of 5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide?
5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide has a molecular weight of 477.00 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3E,5E)-5-[(4-fluorophenyl)sulfonylamino]-2-methylhepta-1,3,5-trien-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 131968435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).