N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide

C21H16ClN5O4S — CID 135684654

IUPACN-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C21H16ClN5O4S/c22-15-4-3-5-16(10-15)26-32(30,31)17-8-9-20(21(11-17)27(28)29)25-24-13-14-12-23-19-7-2-1-6-18(14)19/h1-13,23,25-26H/b24-13+
InChIKeyUBUYKCHDMPDBKF-ZMOGYAJESA-N
MW469.91 g/mol
LogP4.98
Rot. Bonds7

About N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide

N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 135684654) has the molecular formula C21H16ClN5O4S and a molecular weight of 469.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID135684654
Molecular FormulaC21H16ClN5O4S
Molecular Weight469.91 g/mol
Exact Mass469.06
IUPAC NameN-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C21H16ClN5O4S/c22-15-4-3-5-16(10-15)26-32(30,31)17-8-9-20(21(11-17)27(28)29)25-24-13-14-12-23-19-7-2-1-6-18(14)19/h1-13,23,25-26H/b24-13+
InChIKeyUBUYKCHDMPDBKF-ZMOGYAJESA-N
XLogP4.98
TPSA129.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-benzylidenehydrazinyl)-N-(3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 5237290
N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679409
N-(2,4-dimethylphenyl)-4-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5075346
N-(3-chlorophenyl)-4-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135947861
N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline
CID 135411855
N-(3-chlorophenyl)-4-[2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3311148
N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 75460493
N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6092911
N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679526
N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6283455
N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3940614
3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 9060789

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide (CID 135684654) is N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is UBUYKCHDMPDBKF-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H16ClN5O4S/c22-15-4-3-5-16(10-15)26-32(30,31)17-8-9-20(21(11-17)27(28)29)25-24-13-14-12-23-19-7-2-1-6-18(14)19/h1-13,23,25-26H/b24-13+.
What are the key properties of N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide?
N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 469.91 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135684654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).