N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride

C29H35ClN4O5S2 — CID 67690605

IUPACN-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride
SMILESCN(C(=O)C=Cc1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCN(CCc3cccnc3)CC2)cc1.Cl
InChIInChI=1S/C29H34N4O5S2.ClH/c1-32(29(34)14-7-23-5-10-27(11-6-23)39(2,35)36)26-8-12-28(13-9-26)40(37,38)31-25-16-20-33(21-17-25)19-15-24-4-3-18-30-22-24;/h3-14,18,22,25,31H,15-17,19-21H2,1-2H3;1H
InChIKeyPICCDKBGYXODBG-UHFFFAOYSA-N
MW619.21 g/mol
LogP3.57
Rot. Bonds10

About N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride

N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride (PubChem CID 67690605) has the molecular formula C29H35ClN4O5S2 and a molecular weight of 619.21 g/mol. Its IUPAC name is N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride
PubChem CID67690605
Molecular FormulaC29H35ClN4O5S2
Molecular Weight619.21 g/mol
Exact Mass618.17
IUPAC NameN-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride
SMILESCN(C(=O)C=Cc1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCN(CCc3cccnc3)CC2)cc1.Cl
InChIInChI=1S/C29H34N4O5S2.ClH/c1-32(29(34)14-7-23-5-10-27(11-6-23)39(2,35)36)26-8-12-28(13-9-26)40(37,38)31-25-16-20-33(21-17-25)19-15-24-4-3-18-30-22-24;/h3-14,18,22,25,31H,15-17,19-21H2,1-2H3;1H
InChIKeyPICCDKBGYXODBG-UHFFFAOYSA-N
XLogP3.57
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.21
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride
CID 22918930
4-methylsulfonyl-N-(1-propylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 55538300
N-[4-(cyclohexylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 54338538
N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide
CID 67812240
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
CID 39288139
(E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride
CID 22918935
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-4-phenylbut-2-enamide
CID 19603988
(E)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-pyridin-3-ylprop-2-enamide
CID 45229832
4-(cyclobutylsulfamoyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 70717840
(E)-N-benzyl-N-butan-2-yl-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 55687745
2-[4-(benzenesulfonamido)piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42848524
(E)-3-(4-aminophenyl)-N-methyl-N-pyridin-3-ylprop-2-enamide
CID 115344230

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride?
The IUPAC name of N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride (CID 67690605) is N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride?
The canonical SMILES for N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride is CN(C(=O)C=Cc1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCN(CCc3cccnc3)CC2)cc1.Cl.
What is the InChIKey of N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride?
The InChIKey is PICCDKBGYXODBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S2.ClH/c1-32(29(34)14-7-23-5-10-27(11-6-23)39(2,35)36)26-8-12-28(13-9-26)40(37,38)31-25-16-20-33(21-17-25)19-15-24-4-3-18-30-22-24;/h3-14,18,22,25,31H,15-17,19-21H2,1-2H3;1H.
What are the key properties of N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride?
N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride has a molecular weight of 619.21 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 67690605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).