N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline

C15H14N2O5S — CID 1487291

IUPACN-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline
SMILESCOc1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14N2O5S/c1-22-13-9-7-12(8-10-13)16-11-15(17(18)19)23(20,21)14-5-3-2-4-6-14/h2-11,16H,1H3/b15-11+
InChIKeyRNPZLBVYTMWNMV-RVDMUPIBSA-N
MW334.35 g/mol
LogP2.66
Rot. Bonds6

About N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline

N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline (PubChem CID 1487291) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline
PubChem CID1487291
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC NameN-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline
SMILESCOc1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14N2O5S/c1-22-13-9-7-12(8-10-13)16-11-15(17(18)19)23(20,21)14-5-3-2-4-6-14/h2-11,16H,1H3/b15-11+
InChIKeyRNPZLBVYTMWNMV-RVDMUPIBSA-N
XLogP2.66
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline
CID 3561551
4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide
CID 6289828
N-[(Z)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
CID 51419330
N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
CID 5107933
methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 53337026
(2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile
CID 6080252
(E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide
CID 124670408
(E)-2-(benzenesulfonyl)-N,N-dimethyl-2-nitroethenamine
CID 6393769
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate
CID 75527580
2-[(4-methoxyanilino)methylidene]propanedioic acid
CID 18473105
3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70039469
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 75527644

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline?
The IUPAC name of N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline (CID 1487291) is N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline.
What is the SMILES notation for N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline?
The canonical SMILES for N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline is COc1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline?
The InChIKey is RNPZLBVYTMWNMV-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-22-13-9-7-12(8-10-13)16-11-15(17(18)19)23(20,21)14-5-3-2-4-6-14/h2-11,16H,1H3/b15-11+.
What are the key properties of N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline?
N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline has a molecular weight of 334.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline is sourced from PubChem (CID 1487291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).