N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide

C16H18N4O4S — CID 9059253

IUPACN,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide
SMILESC/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C16H18N4O4S/c1-12(17-18-15-6-4-5-7-16(15)20(21)22)13-8-10-14(11-9-13)25(23,24)19(2)3/h4-11,18H,1-3H3/b17-12-
InChIKeyVBSRPFCYUTVTCX-ATVHPVEESA-N
MW362.41 g/mol
LogP2.68
Rot. Bonds6

About N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide

N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide (PubChem CID 9059253) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide
PubChem CID9059253
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC NameN,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide
SMILESC/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C16H18N4O4S/c1-12(17-18-15-6-4-5-7-16(15)20(21)22)13-8-10-14(11-9-13)25(23,24)19(2)3/h4-11,18H,1-3H3/b17-12-
InChIKeyVBSRPFCYUTVTCX-ATVHPVEESA-N
XLogP2.68
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide (CID 9059253) is N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide is C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide?
The InChIKey is VBSRPFCYUTVTCX-ATVHPVEESA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-12(17-18-15-6-4-5-7-16(15)20(21)22)13-8-10-14(11-9-13)25(23,24)19(2)3/h4-11,18H,1-3H3/b17-12-.
What are the key properties of N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide?
N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide has a molecular weight of 362.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide is sourced from PubChem (CID 9059253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).