2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene

C25H22N2O3S — CID 68825631

IUPAC2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene
SMILESCc1ccc(NC(=O)c2cccc(CN(c3ccc4ccccc4c3)S(=O)O)c2)cc1
InChIInChI=1S/C25H22N2O3S/c1-18-9-12-23(13-10-18)26-25(28)22-8-4-5-19(15-22)17-27(31(29)30)24-14-11-20-6-2-3-7-21(20)16-24/h2-16H,17H2,1H3,(H,26,28)(H,29,30)
InChIKeyZXMNLKVEBHZUKJ-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.54
Rot. Bonds6

About 2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene

2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene (PubChem CID 68825631) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene.

Molecular Properties

Compound Name2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene
PubChem CID68825631
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene
SMILESCc1ccc(NC(=O)c2cccc(CN(c3ccc4ccccc4c3)S(=O)O)c2)cc1
InChIInChI=1S/C25H22N2O3S/c1-18-9-12-23(13-10-18)26-25(28)22-8-4-5-19(15-22)17-27(31(29)30)24-14-11-20-6-2-3-7-21(20)16-24/h2-16H,17H2,1H3,(H,26,28)(H,29,30)
InChIKeyZXMNLKVEBHZUKJ-UHFFFAOYSA-N
XLogP5.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-(4-methylphenyl)benzamide
CID 10900357
N-(4-methoxyphenyl)-3-(naphthalen-2-yloxymethyl)benzamide
CID 1310649
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
3-(dimethylamino)-N-(4-methylphenyl)benzamide
CID 7899886
N-(4-aminophenyl)-3-[(dimethylamino)methyl]benzamide
CID 84613744
N-[4-(diethylamino)phenyl]-3-methylbenzamide
CID 835431
N-(4-methylphenyl)-2-naphthalen-2-ylacetamide
CID 9411639
3-[(4-methylphenyl)sulfonylamino]-N-naphthalen-2-ylbenzamide
CID 9412821
3-methyl-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 5343922
3-N-(4-ethoxyphenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 109056979
3-N-(4-aminophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 158719298
3-chloro-N-(4-methylphenyl)benzamide
CID 722375

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene?
The IUPAC name of 2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene (CID 68825631) is 2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene.
What is the SMILES notation for 2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene?
The canonical SMILES for 2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene is Cc1ccc(NC(=O)c2cccc(CN(c3ccc4ccccc4c3)S(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene?
The InChIKey is ZXMNLKVEBHZUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-18-9-12-23(13-10-18)26-25(28)22-8-4-5-19(15-22)17-27(31(29)30)24-14-11-20-6-2-3-7-21(20)16-24/h2-16H,17H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene?
2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene has a molecular weight of 430.53 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene is sourced from PubChem (CID 68825631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).