2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C15H13ClN2O6S2 — CID 68863542

IUPAC2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)ccc2c1CCCC2
InChIInChI=1S/C15H13ClN2O6S2/c16-14-11(18(21)22)7-12(25-14)26(23,24)17-10-6-5-8-3-1-2-4-9(8)13(10)15(19)20/h5-7,17H,1-4H2,(H,19,20)
InChIKeyKINIKNQAKUGIND-UHFFFAOYSA-N
MW416.86 g/mol
LogP3.69
Rot. Bonds5

About 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 68863542) has the molecular formula C15H13ClN2O6S2 and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID68863542
Molecular FormulaC15H13ClN2O6S2
Molecular Weight416.86 g/mol
Exact Mass415.99
IUPAC Name2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)ccc2c1CCCC2
InChIInChI=1S/C15H13ClN2O6S2/c16-14-11(18(21)22)7-12(25-14)26(23,24)17-10-6-5-8-3-1-2-4-9(8)13(10)15(19)20/h5-7,17H,1-4H2,(H,19,20)
InChIKeyKINIKNQAKUGIND-UHFFFAOYSA-N
XLogP3.69
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-phenylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866403
5-chloro-N-(5-chloro-2-fluorophenyl)-4-nitrothiophene-2-sulfonamide
CID 112729858
2-[(2-chloro-6-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866616
5-chloro-N-(2,5-dibromophenyl)-4-nitrothiophene-2-sulfonamide
CID 80735740
N-(2-bromo-4-fluorophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80735629
5-chloro-N-(4-hydroxyphenyl)-4-nitrothiophene-2-sulfonamide
CID 10246315
2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid
CID 80735922
N-(4-bromophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 112729813
5-chloro-N-(3-chloro-4-hydroxyphenyl)-4-nitrothiophene-2-sulfonamide
CID 80735145
N-(4-bromo-3-chlorophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 107612754
5-chloro-N-(3-methyl-2-pyridinyl)-4-nitrothiophene-2-sulfonamide
CID 80741697
5-chloro-N-(2-chloropyrimidin-4-yl)-4-nitrothiophene-2-sulfonamide
CID 116794914

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 68863542) is 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)ccc2c1CCCC2.
What is the InChIKey of 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is KINIKNQAKUGIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6S2/c16-14-11(18(21)22)7-12(25-14)26(23,24)17-10-6-5-8-3-1-2-4-9(8)13(10)15(19)20/h5-7,17H,1-4H2,(H,19,20).
What are the key properties of 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 416.86 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 68863542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).