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

C26H35N3O5S2 — CID 15049717

IUPAC(E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCC(C)CN1CCC(NS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C26H35N3O5S2/c1-20(2)19-29-17-15-22(16-18-29)27-36(33,34)25-12-8-23(9-13-25)28(3)26(30)14-7-21-5-10-24(11-6-21)35(4,31)32/h5-14,20,22,27H,15-19H2,1-4H3/b14-7+
InChIKeyBQHLYDIZEQBTNG-VGOFMYFVSA-N
MW533.72 g/mol
LogP3.16
Rot. Bonds9

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

(E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 15049717) has the molecular formula C26H35N3O5S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is (E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID15049717
Molecular FormulaC26H35N3O5S2
Molecular Weight533.72 g/mol
Exact Mass533.20
IUPAC Name(E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCC(C)CN1CCC(NS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C26H35N3O5S2/c1-20(2)19-29-17-15-22(16-18-29)27-36(33,34)25-12-8-23(9-13-25)28(3)26(30)14-7-21-5-10-24(11-6-21)35(4,31)32/h5-14,20,22,27H,15-19H2,1-4H3/b14-7+
InChIKeyBQHLYDIZEQBTNG-VGOFMYFVSA-N
XLogP3.16
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 53.16
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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Related Compounds

N-(4-{[2-(4-sulfamoylphenyl)ethyl]sulfamoyl}phenyl)acetamide
CID 1977749
2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4789030
ER 3826
CID 6439385
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 9805603
6-methyl-N-[4-(methylsulfonyl)benzyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide
CID 11619625
(E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 15049712
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 15049713
(E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 15049714
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide
CID 15049715
(E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 15049716
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-phenylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide
CID 15049726
N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938291

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide (CID 15049717) is (E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide is CC(C)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-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is BQHLYDIZEQBTNG-VGOFMYFVSA-N. The full InChI is InChI=1S/C26H35N3O5S2/c1-20(2)19-29-17-15-22(16-18-29)27-36(33,34)25-12-8-23(9-13-25)28(3)26(30)14-7-21-5-10-24(11-6-21)35(4,31)32/h5-14,20,22,27H,15-19H2,1-4H3/b14-7+.
What are the key properties of (E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 533.72 g/mol, XLogP of 3.16, 9 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-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 15049717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).