N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide

C18H18N2O7S — CID 56528838

IUPACN-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N2O7S/c1-3-28(25,26)19-14-7-5-13(6-8-14)16(21)9-4-12-10-15(20(23)24)18(22)17(11-12)27-2/h4-11,19,22H,3H2,1-2H3/b9-4+
InChIKeyZXWAICYVTIPDCA-RUDMXATFSA-N
MW406.42 g/mol
LogP2.97
Rot. Bonds8

About N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide

N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide (PubChem CID 56528838) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide
PubChem CID56528838
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC NameN-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N2O7S/c1-3-28(25,26)19-14-7-5-13(6-8-14)16(21)9-4-12-10-15(20(23)24)18(22)17(11-12)27-2/h4-11,19,22H,3H2,1-2H3/b9-4+
InChIKeyZXWAICYVTIPDCA-RUDMXATFSA-N
XLogP2.97
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 45474526
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 8829771
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 52694942
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4815919
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 8831965
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 18990406
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6081728
1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 5222560
1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4827526

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide (CID 56528838) is N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide?
The InChIKey is ZXWAICYVTIPDCA-RUDMXATFSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-3-28(25,26)19-14-7-5-13(6-8-14)16(21)9-4-12-10-15(20(23)24)18(22)17(11-12)27-2/h4-11,19,22H,3H2,1-2H3/b9-4+.
What are the key properties of N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide?
N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide has a molecular weight of 406.42 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 56528838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).