N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide

C19H20N4O6S — CID 166404445

IUPACN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N4O6S/c1-2-18(24)21-13-14-6-8-15(9-7-14)19(25)20-10-11-22-30(28,29)17-5-3-4-16(12-17)23(26)27/h2-9,12,22H,1,10-11,13H2,(H,20,25)(H,21,24)
InChIKeyJTCQUALELKKYRV-UHFFFAOYSA-N
MW432.46 g/mol
LogP1.11
Rot. Bonds10

About N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide

N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 166404445) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
PubChem CID166404445
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC NameN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N4O6S/c1-2-18(24)21-13-14-6-8-15(9-7-14)19(25)20-10-11-22-30(28,29)17-5-3-4-16(12-17)23(26)27/h2-9,12,22H,1,10-11,13H2,(H,20,25)(H,21,24)
InChIKeyJTCQUALELKKYRV-UHFFFAOYSA-N
XLogP1.11
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 55542230
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 60593476
4-[(3-nitrophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 18107687
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 18108738
N-benzyl-3-[(3-nitrophenyl)sulfonylamino]benzamide
CID 22773246
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide
CID 60593082
3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 108573729
N-[4-[[(3-nitrophenyl)sulfonylamino]methyl]phenyl]furan-2-carboxamide
CID 112808765
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111877157
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide (CID 166404445) is N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is JTCQUALELKKYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-2-18(24)21-13-14-6-8-15(9-7-14)19(25)20-10-11-22-30(28,29)17-5-3-4-16(12-17)23(26)27/h2-9,12,22H,1,10-11,13H2,(H,20,25)(H,21,24).
What are the key properties of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide?
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 432.46 g/mol, XLogP of 1.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 166404445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).