N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide

C25H31N3O4S — CID 89236020

IUPACN-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(C(=O)N(C)CCc3ccccc3)cc2)CC1
InChIInChI=1S/C25H31N3O4S/c1-4-23(29)26-25(2)15-18-28(19-16-25)33(31,32)22-12-10-21(11-13-22)24(30)27(3)17-14-20-8-6-5-7-9-20/h4-13H,1,14-19H2,2-3H3,(H,26,29)
InChIKeyCKIBDXMQMRIVAN-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.85
Rot. Bonds8

About N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide

N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide (PubChem CID 89236020) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide
PubChem CID89236020
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(C(=O)N(C)CCc3ccccc3)cc2)CC1
InChIInChI=1S/C25H31N3O4S/c1-4-23(29)26-25(2)15-18-28(19-16-25)33(31,32)22-12-10-21(11-13-22)24(30)27(3)17-14-20-8-6-5-7-9-20/h4-13H,1,14-19H2,2-3H3,(H,26,29)
InChIKeyCKIBDXMQMRIVAN-UHFFFAOYSA-N
XLogP2.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237992
benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
CID 140601029
N-[4-methyl-1-[4-(piperidine-1-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238146
4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide
CID 89237221
N-benzyl-N-methyl-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237192
4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide
CID 89237815
N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide
CID 89236251
N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide
CID 89239013
N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 89236326
N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide
CID 89238001
N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89239229
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide?
The IUPAC name of N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide (CID 89236020) is N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide is C=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(C(=O)N(C)CCc3ccccc3)cc2)CC1.
What is the InChIKey of N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide?
The InChIKey is CKIBDXMQMRIVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-4-23(29)26-25(2)15-18-28(19-16-25)33(31,32)22-12-10-21(11-13-22)24(30)27(3)17-14-20-8-6-5-7-9-20/h4-13H,1,14-19H2,2-3H3,(H,26,29).
What are the key properties of N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide?
N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide has a molecular weight of 469.61 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 89236020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).