N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide

C23H14ClN5O8S — CID 3473999

IUPACN-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide
SMILESO=C(/N=N/c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H14ClN5O8S/c24-13-5-8-15(9-6-13)38(36,37)27-19-12-20(22(30)17-4-2-1-3-16(17)19)25-26-23(31)18-10-7-14(28(32)33)11-21(18)29(34)35/h1-12,27,30H/b26-25+
InChIKeyUUEJGAHVDHMNKS-OCEACIFDSA-N
MW555.91 g/mol
LogP5.74
Rot. Bonds7

About N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide

N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide (PubChem CID 3473999) has the molecular formula C23H14ClN5O8S and a molecular weight of 555.91 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide
PubChem CID3473999
Molecular FormulaC23H14ClN5O8S
Molecular Weight555.91 g/mol
Exact Mass555.03
IUPAC NameN-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide
SMILESO=C(/N=N/c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H14ClN5O8S/c24-13-5-8-15(9-6-13)38(36,37)27-19-12-20(22(30)17-4-2-1-3-16(17)19)25-26-23(31)18-10-7-14(28(32)33)11-21(18)29(34)35/h1-12,27,30H/b26-25+
InChIKeyUUEJGAHVDHMNKS-OCEACIFDSA-N
XLogP5.74
TPSA194.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.91
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dihydroxybenzamide
CID 3478501
N-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]imino-3-chlorobenzamide
CID 5089017
N-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]imino-2-methoxybenzamide
CID 5089172
N-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]imino-3,5-dihydroxybenzamide
CID 135777327
N-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]imino-4-methoxybenzamide
CID 3487122
N-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]iminonaphthalene-2-carboxamide
CID 3498825
3-amino-N-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]iminobenzamide
CID 3463382
N-(2-amino-5-nitrophenyl)-4-chlorobenzenesulfonamide
CID 4313081
4-chloro-N-(2-chloro-4-nitrophenyl)benzenesulfonamide
CID 2796797
1-(4-chlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352632
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
CID 2269846

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide?
The IUPAC name of N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide (CID 3473999) is N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide.
What is the SMILES notation for N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide?
The canonical SMILES for N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide is O=C(/N=N/c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide?
The InChIKey is UUEJGAHVDHMNKS-OCEACIFDSA-N. The full InChI is InChI=1S/C23H14ClN5O8S/c24-13-5-8-15(9-6-13)38(36,37)27-19-12-20(22(30)17-4-2-1-3-16(17)19)25-26-23(31)18-10-7-14(28(32)33)11-21(18)29(34)35/h1-12,27,30H/b26-25+.
What are the key properties of N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide?
N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide has a molecular weight of 555.91 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dinitrobenzamide is sourced from PubChem (CID 3473999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).