N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine

C20H15ClN2O5S — CID 23828638

IUPACN-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine
SMILESCOc1ccc(S(=O)(=O)c2ccccc2)cc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN2O5S/c1-28-20-10-8-16(29(26,27)15-5-3-2-4-6-15)12-18(20)22-13-14-7-9-17(21)19(11-14)23(24)25/h2-13H,1H3/b22-13+
InChIKeyWZBDZYJKANWAEW-LPYMAVHISA-N
MW430.87 g/mol
LogP4.84
Rot. Bonds6

About N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine

N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine (PubChem CID 23828638) has the molecular formula C20H15ClN2O5S and a molecular weight of 430.87 g/mol. Its IUPAC name is N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine
PubChem CID23828638
Molecular FormulaC20H15ClN2O5S
Molecular Weight430.87 g/mol
Exact Mass430.04
IUPAC NameN-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine
SMILESCOc1ccc(S(=O)(=O)c2ccccc2)cc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN2O5S/c1-28-20-10-8-16(29(26,27)15-5-3-2-4-6-15)12-18(20)22-13-14-7-9-17(21)19(11-14)23(24)25/h2-13H,1H3/b22-13+
InChIKeyWZBDZYJKANWAEW-LPYMAVHISA-N
XLogP4.84
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

1-(4-chloro-3-nitrophenyl)-N-(3,4-dimethoxyphenyl)methanimine
CID 758987
N-(3-chloro-2-methylphenyl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 693294
1-(4-chloro-3-nitrophenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine
CID 126120470
sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite
CID 158164273
3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110505397
1-(4-chloro-3-nitrophenyl)-N-(4-phenylphenyl)methanimine
CID 21240098
2-chloro-N-[(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 958341
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 13399292
1-(4-chloro-3-nitrophenyl)-N-(3,4-dichlorophenyl)methanimine
CID 757863
1-(4-chloro-3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanimine
CID 913562
1-(4-methoxy-3-nitrophenyl)-N-[4-[4-[(4-methoxy-3-nitrophenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3951900
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine?
The IUPAC name of N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine (CID 23828638) is N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine.
What is the SMILES notation for N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine?
The canonical SMILES for N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine is COc1ccc(S(=O)(=O)c2ccccc2)cc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine?
The InChIKey is WZBDZYJKANWAEW-LPYMAVHISA-N. The full InChI is InChI=1S/C20H15ClN2O5S/c1-28-20-10-8-16(29(26,27)15-5-3-2-4-6-15)12-18(20)22-13-14-7-9-17(21)19(11-14)23(24)25/h2-13H,1H3/b22-13+.
What are the key properties of N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine?
N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine has a molecular weight of 430.87 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine is sourced from PubChem (CID 23828638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).