3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide

C25H21N3O7S — CID 18444315

IUPAC3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide
SMILESO=C(NCCc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C25H21N3O7S/c29-21-8-3-17-15-24(30)23(14-18(17)13-21)25(31)26-12-11-16-1-4-19(5-2-16)27-36(34,35)22-9-6-20(7-10-22)28(32)33/h1-10,13-15,27,29-30H,11-12H2,(H,26,31)
InChIKeyNERVKDFTUQRHOU-UHFFFAOYSA-N
MW507.52 g/mol
LogP3.93
Rot. Bonds8

About 3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide

3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide (PubChem CID 18444315) has the molecular formula C25H21N3O7S and a molecular weight of 507.52 g/mol. Its IUPAC name is 3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide
PubChem CID18444315
Molecular FormulaC25H21N3O7S
Molecular Weight507.52 g/mol
Exact Mass507.11
IUPAC Name3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide
SMILESO=C(NCCc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C25H21N3O7S/c29-21-8-3-17-15-24(30)23(14-18(17)13-21)25(31)26-12-11-16-1-4-19(5-2-16)27-36(34,35)22-9-6-20(7-10-22)28(32)33/h1-10,13-15,27,29-30H,11-12H2,(H,26,31)
InChIKeyNERVKDFTUQRHOU-UHFFFAOYSA-N
XLogP3.93
TPSA158.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide
CID 18444312
3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide
CID 87938249
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 18108738
N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
CID 16960874
3-hydroxy-N-[2-[4-methoxy-3-(4-nitrophenyl)phenyl]ethyl]naphthalene-2-carboxamide
CID 11189942
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
5-(diethylsulfamoyl)-2-methyl-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 60566565
N-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 9164370
4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 137333334
2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide
CID 55946422
methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate
CID 142680079
N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzenesulfonamide
CID 3397659

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide?
The IUPAC name of 3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide (CID 18444315) is 3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for 3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for 3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide is O=C(NCCc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1cc2cc(O)ccc2cc1O.
What is the InChIKey of 3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide?
The InChIKey is NERVKDFTUQRHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O7S/c29-21-8-3-17-15-24(30)23(14-18(17)13-21)25(31)26-12-11-16-1-4-19(5-2-16)27-36(34,35)22-9-6-20(7-10-22)28(32)33/h1-10,13-15,27,29-30H,11-12H2,(H,26,31).
What are the key properties of 3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide?
3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide has a molecular weight of 507.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 18444315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).