4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

C18H19NO4S — CID 59656534

IUPAC4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)O)c2c1CCCC2
InChIInChI=1S/C18H19NO4S/c1-12-6-2-3-7-13(12)18(20)19-16-10-11-17(24(21,22)23)15-9-5-4-8-14(15)16/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyHBNPRHVXYWDUAW-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.37
Rot. Bonds3

About 4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (PubChem CID 59656534) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
PubChem CID59656534
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)O)c2c1CCCC2
InChIInChI=1S/C18H19NO4S/c1-12-6-2-3-7-13(12)18(20)19-16-10-11-17(24(21,22)23)15-9-5-4-8-14(15)16/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyHBNPRHVXYWDUAW-UHFFFAOYSA-N
XLogP3.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(cyclohexylmethylsulfamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-methylbenzamide
CID 59656336
4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 142919187
N,N-dimethyl-2-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
CID 90949290
2-methyl-N-(2-sulfamoylphenyl)benzamide
CID 61130901
2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride
CID 87229726
tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate
CID 59717999
ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate
CID 142919232
4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate
CID 177277118
2-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 169370457
2-methyl-N-[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 18919724
2-methyl-N-(2-methyl-3-pyridinyl)benzamide
CID 71985815
5-methyl-2-[(2-methylbenzoyl)amino]benzoic acid
CID 21232994

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The IUPAC name of 4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (CID 59656534) is 4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)O)c2c1CCCC2.
What is the InChIKey of 4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The InChIKey is HBNPRHVXYWDUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-6-2-3-7-13(12)18(20)19-16-10-11-17(24(21,22)23)15-9-5-4-8-14(15)16/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,19,20)(H,21,22,23).
What are the key properties of 4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid has a molecular weight of 345.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 59656534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).