(Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine

C17H17N3O4S — CID 177491708

IUPAC(Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine
SMILESCc1ccc(S(=O)(=O)C/N=C2\CN(C)c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C17H17N3O4S/c1-12-3-6-14(7-4-12)25(23,24)11-18-16-10-19(2)17-8-5-13(20(21)22)9-15(16)17/h3-9H,10-11H2,1-2H3/b18-16+
InChIKeyHNYJULXMIHPVPJ-FBMGVBCBSA-N
MW359.41 g/mol
LogP2.57
Rot. Bonds4

About (Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine

(Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine (PubChem CID 177491708) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is (Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine.

Molecular Properties

Compound Name(Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine
PubChem CID177491708
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name(Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine
SMILESCc1ccc(S(=O)(=O)C/N=C2\CN(C)c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C17H17N3O4S/c1-12-3-6-14(7-4-12)25(23,24)11-18-16-10-19(2)17-8-5-13(20(21)22)9-15(16)17/h3-9H,10-11H2,1-2H3/b18-16+
InChIKeyHNYJULXMIHPVPJ-FBMGVBCBSA-N
XLogP2.57
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine?
The IUPAC name of (Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine (CID 177491708) is (Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine.
What is the SMILES notation for (Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine?
The canonical SMILES for (Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine is Cc1ccc(S(=O)(=O)C/N=C2\CN(C)c3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of (Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine?
The InChIKey is HNYJULXMIHPVPJ-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-12-3-6-14(7-4-12)25(23,24)11-18-16-10-19(2)17-8-5-13(20(21)22)9-15(16)17/h3-9H,10-11H2,1-2H3/b18-16+.
What are the key properties of (Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine?
(Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine has a molecular weight of 359.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-methyl-N-[(4-methylphenyl)sulfonylmethyl]-5-nitro-2H-indol-3-imine is sourced from PubChem (CID 177491708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).