(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

C18H19ClN2O5S — CID 30296515

IUPAC(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)c(OC)cc1Cl
InChIInChI=1S/C18H19ClN2O5S/c1-25-16-11-15(17(26-2)10-14(16)19)20-18(22)9-6-12-4-7-13(8-5-12)21-27(3,23)24/h4-11,21H,1-3H3,(H,20,22)/b9-6+
InChIKeyBTXFFSSSEPSGDV-RMKNXTFCSA-N
MW410.88 g/mol
LogP3.38
Rot. Bonds7

About (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 30296515) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID30296515
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)c(OC)cc1Cl
InChIInChI=1S/C18H19ClN2O5S/c1-25-16-11-15(17(26-2)10-14(16)19)20-18(22)9-6-12-4-7-13(8-5-12)21-27(3,23)24/h4-11,21H,1-3H3,(H,20,22)/b9-6+
InChIKeyBTXFFSSSEPSGDV-RMKNXTFCSA-N
XLogP3.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551958
N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1069724
(E)-N-(2,4-dichlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244745
(E)-N-(2-chlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55511273
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970
N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 4224141
N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide
CID 2839569
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1181184
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84551986
(E)-N-(2,4-dimethylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244061
(E)-N-[2-(difluoromethoxy)phenyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 37313804
(E)-3-(4-aminophenyl)-N-(4-chloro-3-methoxyphenyl)prop-2-enamide
CID 107621799

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (CID 30296515) is (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is COc1cc(NC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)c(OC)cc1Cl.
What is the InChIKey of (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is BTXFFSSSEPSGDV-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-25-16-11-15(17(26-2)10-14(16)19)20-18(22)9-6-12-4-7-13(8-5-12)21-27(3,23)24/h4-11,21H,1-3H3,(H,20,22)/b9-6+.
What are the key properties of (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 410.88 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 30296515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).