2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide

C17H18ClN3O5S — CID 135596128

IUPAC2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1Cl
InChIInChI=1S/C17H18ClN3O5S/c1-3-20(4-2)27(25,26)17-10-13(5-7-15(17)18)19-11-12-9-14(21(23)24)6-8-16(12)22/h5-11,22H,3-4H2,1-2H3/b19-11+
InChIKeyKTXWYLGJVZJXTC-YBFXNURJSA-N
MW411.87 g/mol
LogP3.73
Rot. Bonds7

About 2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide

2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 135596128) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID135596128
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1Cl
InChIInChI=1S/C17H18ClN3O5S/c1-3-20(4-2)27(25,26)17-10-13(5-7-15(17)18)19-11-12-9-14(21(23)24)6-8-16(12)22/h5-11,22H,3-4H2,1-2H3/b19-11+
InChIKeyKTXWYLGJVZJXTC-YBFXNURJSA-N
XLogP3.73
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.73
H-Bond Donors ≤ 51
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

2-chloro-5-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N,N-diethylbenzenesulfonamide
CID 135596129
5-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 135758620
4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 43389502
N,N-diethyl-5-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 135757806
2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol
CID 135855366
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
2-[(2,5-dichlorophenyl)iminomethyl]-4-nitrophenol
CID 690802
N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4054948
2-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine
CID 3760612
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide (CID 135596128) is 2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1Cl.
What is the InChIKey of 2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is KTXWYLGJVZJXTC-YBFXNURJSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-3-20(4-2)27(25,26)17-10-13(5-7-15(17)18)19-11-12-9-14(21(23)24)6-8-16(12)22/h5-11,22H,3-4H2,1-2H3/b19-11+.
What are the key properties of 2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 411.87 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135596128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).