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

C14H12ClN3O4S — CID 18948540

IUPACN-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride
SMILESCS(=O)(=O)Nc1ccc(/N=C(\Cl)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12ClN3O4S/c1-23(21,22)17-12-6-4-11(5-7-12)16-14(15)10-2-8-13(9-3-10)18(19)20/h2-9,17H,1H3/b16-14-
InChIKeyCMPCGZKREKBBFP-PEZBUJJGSA-N
MW353.79 g/mol
LogP3.28
Rot. Bonds5

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

N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride (PubChem CID 18948540) has the molecular formula C14H12ClN3O4S and a molecular weight of 353.79 g/mol. Its IUPAC name is N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride.

Molecular Properties

Compound NameN-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride
PubChem CID18948540
Molecular FormulaC14H12ClN3O4S
Molecular Weight353.79 g/mol
Exact Mass353.02
IUPAC NameN-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride
SMILESCS(=O)(=O)Nc1ccc(/N=C(\Cl)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12ClN3O4S/c1-23(21,22)17-12-6-4-11(5-7-12)16-14(15)10-2-8-13(9-3-10)18(19)20/h2-9,17H,1H3/b16-14-
InChIKeyCMPCGZKREKBBFP-PEZBUJJGSA-N
XLogP3.28
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 53.28
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

N-[[4-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride
CID 139643780
1-(4-chlorophenyl)-2-(4-nitrophenyl)guanidine
CID 135981310
N-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 42087275
(E)-N-(4-nitrophenyl)benzenecarbohydrazonoyl chloride
CID 5360802
N-iodo-4-[(4-nitrophenyl)diazenyl]aniline
CID 145350386
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
[N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate
CID 71465652
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
1-(diaminomethylideneamino)-2-(4-nitrophenyl)guanidine
CID 69016333
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine
CID 166063764
1-[4-[(4-nitrophenyl)diazenyl]anilino]-N-[4-[(4-nitrophenyl)diazenyl]phenyl]methanesulfonamide
CID 58743491

Frequently Asked Questions

What is the IUPAC name of N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride?
The IUPAC name of N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride (CID 18948540) is N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride.
What is the SMILES notation for N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride?
The canonical SMILES for N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride is CS(=O)(=O)Nc1ccc(/N=C(\Cl)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride?
The InChIKey is CMPCGZKREKBBFP-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H12ClN3O4S/c1-23(21,22)17-12-6-4-11(5-7-12)16-14(15)10-2-8-13(9-3-10)18(19)20/h2-9,17H,1H3/b16-14-.
What are the key properties of N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride?
N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride has a molecular weight of 353.79 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride is sourced from PubChem (CID 18948540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).