2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide

C20H23N5O5S — CID 5111703

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
SMILESCN1CCC(=NNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23N5O5S/c1-23-13-11-16(12-14-23)21-22-20(26)15-24(17-7-9-18(10-8-17)25(27)28)31(29,30)19-5-3-2-4-6-19/h2-10H,11-15H2,1H3,(H,22,26)
InChIKeyRSHTXKAFHOGQRK-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.99
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide (PubChem CID 5111703) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
PubChem CID5111703
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
SMILESCN1CCC(=NNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23N5O5S/c1-23-13-11-16(12-14-23)21-22-20(26)15-24(17-7-9-18(10-8-17)25(27)28)31(29,30)19-5-3-2-4-6-19/h2-10H,11-15H2,1H3,(H,22,26)
InChIKeyRSHTXKAFHOGQRK-UHFFFAOYSA-N
XLogP1.99
TPSA125.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide (CID 5111703) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide is CN1CCC(=NNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
The InChIKey is RSHTXKAFHOGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-23-13-11-16(12-14-23)21-22-20(26)15-24(17-7-9-18(10-8-17)25(27)28)31(29,30)19-5-3-2-4-6-19/h2-10H,11-15H2,1H3,(H,22,26).
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide has a molecular weight of 445.50 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide is sourced from PubChem (CID 5111703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).