N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride

C15H14ClN3O4S — CID 139643780

IUPACN-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride
SMILESCS(=O)(=O)Nc1ccc(C/N=C(\Cl)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14ClN3O4S/c1-24(22,23)18-13-6-2-11(3-7-13)10-17-15(16)12-4-8-14(9-5-12)19(20)21/h2-9,18H,10H2,1H3/b17-15-
InChIKeyUTSFPMGLYJQTTQ-ICFOKQHNSA-N
MW367.81 g/mol
LogP3.15
Rot. Bonds6

About N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride

N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride (PubChem CID 139643780) has the molecular formula C15H14ClN3O4S and a molecular weight of 367.81 g/mol. Its IUPAC name is N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride.

Molecular Properties

Compound NameN-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride
PubChem CID139643780
Molecular FormulaC15H14ClN3O4S
Molecular Weight367.81 g/mol
Exact Mass367.04
IUPAC NameN-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride
SMILESCS(=O)(=O)Nc1ccc(C/N=C(\Cl)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14ClN3O4S/c1-24(22,23)18-13-6-2-11(3-7-13)10-17-15(16)12-4-8-14(9-5-12)19(20)21/h2-9,18H,10H2,1H3/b17-15-
InChIKeyUTSFPMGLYJQTTQ-ICFOKQHNSA-N
XLogP3.15
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride
CID 14472344
N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride
CID 18948540
1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111064851
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
N-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 42087275
N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide
CID 57203942
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
N-[4-[2-(4-chlorophenyl)acetyl]phenyl]methanesulfonamide
CID 43339023
N-(2-chloroethylsulfamoyl)-4-nitroaniline
CID 15330055
(E)-N-(4-nitrophenyl)benzenecarbohydrazonoyl chloride
CID 5360802
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495071

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride?
The IUPAC name of N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride (CID 139643780) is N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride.
What is the SMILES notation for N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride?
The canonical SMILES for N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride is CS(=O)(=O)Nc1ccc(C/N=C(\Cl)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride?
The InChIKey is UTSFPMGLYJQTTQ-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H14ClN3O4S/c1-24(22,23)18-13-6-2-11(3-7-13)10-17-15(16)12-4-8-14(9-5-12)19(20)21/h2-9,18H,10H2,1H3/b17-15-.
What are the key properties of N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride?
N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride has a molecular weight of 367.81 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride is sourced from PubChem (CID 139643780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).