N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide

C19H19N5O4S — CID 118727445

IUPACN,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide
SMILESCc1ccc(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C19H19N5O4S/c1-14-7-9-16(10-8-14)29(27,28)23-12-15(11-20-21-13-22(2)3)19-17(23)5-4-6-18(19)24(25)26/h4-13H,1-3H3/b20-11+,21-13+
InChIKeyWDBVJENEMCPSQN-VZLKJUJQSA-N
MW413.46 g/mol
LogP3.02
Rot. Bonds6

About N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide

N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide (PubChem CID 118727445) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide
PubChem CID118727445
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC NameN,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide
SMILESCc1ccc(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C19H19N5O4S/c1-14-7-9-16(10-8-14)29(27,28)23-12-15(11-20-21-13-22(2)3)19-17(23)5-4-6-18(19)24(25)26/h4-13H,1-3H3/b20-11+,21-13+
InChIKeyWDBVJENEMCPSQN-VZLKJUJQSA-N
XLogP3.02
TPSA110.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole
CID 53375363
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone
CID 139773353
(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 16751450
N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide
CID 25111393
N'-(2-hydroxy-6-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide
CID 66915973
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
(NE)-N-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylidene]hydroxylamine
CID 89415724
methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 15508375
6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
CID 102196403

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide (CID 118727445) is N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide is Cc1ccc(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)cc1.
What is the InChIKey of N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide?
The InChIKey is WDBVJENEMCPSQN-VZLKJUJQSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-14-7-9-16(10-8-14)29(27,28)23-12-15(11-20-21-13-22(2)3)19-17(23)5-4-6-18(19)24(25)26/h4-13H,1-3H3/b20-11+,21-13+.
What are the key properties of N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide?
N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide has a molecular weight of 413.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide is sourced from PubChem (CID 118727445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).