N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide

C14H13ClN2O5S — CID 19872494

IUPACN-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O5S/c1-22-12-6-7-14(13(8-12)17(18)19)23(20,21)16-9-10-2-4-11(15)5-3-10/h2-8,16H,9H2,1H3
InChIKeyHHUDOHSHCQWBCD-UHFFFAOYSA-N
MW356.79 g/mol
LogP2.74
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide

N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 19872494) has the molecular formula C14H13ClN2O5S and a molecular weight of 356.79 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID19872494
Molecular FormulaC14H13ClN2O5S
Molecular Weight356.79 g/mol
Exact Mass356.02
IUPAC NameN-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O5S/c1-22-12-6-7-14(13(8-12)17(18)19)23(20,21)16-9-10-2-4-11(15)5-3-10/h2-8,16H,9H2,1H3
InChIKeyHHUDOHSHCQWBCD-UHFFFAOYSA-N
XLogP2.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31068793
4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 31068808
N-(2,4-dichlorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147971
4-chloro-2-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948090
N-(4-chloro-2-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148025
5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 146421957
N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 66007171
N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 104858875
4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 162754049
N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148015
N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 63297229

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide (CID 19872494) is N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is HHUDOHSHCQWBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5S/c1-22-12-6-7-14(13(8-12)17(18)19)23(20,21)16-9-10-2-4-11(15)5-3-10/h2-8,16H,9H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 356.79 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 19872494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).