(E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide

C23H29N3O5S2 — CID 15049716

IUPAC(E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C23H29N3O5S2/c1-25-16-14-19(15-17-25)24-33(30,31)22-11-7-20(8-12-22)26(2)23(27)13-6-18-4-9-21(10-5-18)32(3,28)29/h4-13,19,24H,14-17H2,1-3H3/b13-6+
InChIKeyUIJFQQDKGMKZOB-AWNIVKPZSA-N
MW491.64 g/mol
LogP2.14
Rot. Bonds7

About (E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide

(E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 15049716) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is (E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID15049716
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name(E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C23H29N3O5S2/c1-25-16-14-19(15-17-25)24-33(30,31)22-11-7-20(8-12-22)26(2)23(27)13-6-18-4-9-21(10-5-18)32(3,28)29/h4-13,19,24H,14-17H2,1-3H3/b13-6+
InChIKeyUIJFQQDKGMKZOB-AWNIVKPZSA-N
XLogP2.14
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide (CID 15049716) is (E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide is CN1CCC(NS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of (E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is UIJFQQDKGMKZOB-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-25-16-14-19(15-17-25)24-33(30,31)22-11-7-20(8-12-22)26(2)23(27)13-6-18-4-9-21(10-5-18)32(3,28)29/h4-13,19,24H,14-17H2,1-3H3/b13-6+.
What are the key properties of (E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 491.64 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 15049716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).