(E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide

C17H17N3O5S — CID 25348431

IUPAC(E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5S/c1-12-15(4-3-5-16(12)20(22)23)18-17(21)11-8-13-6-9-14(10-7-13)19-26(2,24)25/h3-11,19H,1-2H3,(H,18,21)/b11-8+
InChIKeyHHWPVITYBOZHPR-DHZHZOJOSA-N
MW375.41 g/mol
LogP2.93
Rot. Bonds6

About (E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide

(E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide (PubChem CID 25348431) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is (E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
PubChem CID25348431
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name(E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5S/c1-12-15(4-3-5-16(12)20(22)23)18-17(21)11-8-13-6-9-14(10-7-13)19-26(2,24)25/h3-11,19H,1-2H3,(H,18,21)/b11-8+
InChIKeyHHWPVITYBOZHPR-DHZHZOJOSA-N
XLogP2.93
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(E)-N-(2-methyl-3-nitrophenyl)but-2-enamide
CID 110459718
(E)-N-(2-chlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55511273
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 31255276
N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
CID 922905
3-(furan-2-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 695792
N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 78905754
(E)-N-(2,4-dimethylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244061
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 30454737
(E)-3-(4-fluorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 5348458
(E)-N-[2-(difluoromethoxy)phenyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 37313804
(E)-N-(4-bromophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51333544
(E)-N-(2,4-dichlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244745

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide (CID 25348431) is (E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide is Cc1c(NC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
The InChIKey is HHWPVITYBOZHPR-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-12-15(4-3-5-16(12)20(22)23)18-17(21)11-8-13-6-9-14(10-7-13)19-26(2,24)25/h3-11,19H,1-2H3,(H,18,21)/b11-8+.
What are the key properties of (E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
(E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide has a molecular weight of 375.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 25348431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).