benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate

C24H29N3O5S — CID 140600982

IUPACbenzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(CNC(=O)OCc3ccccc3)cc2)C(C)C1
InChIInChI=1S/C24H29N3O5S/c1-3-23(28)26-21-13-14-27(18(2)15-21)33(30,31)22-11-9-19(10-12-22)16-25-24(29)32-17-20-7-5-4-6-8-20/h3-12,18,21H,1,13-17H2,2H3,(H,25,29)(H,26,28)
InChIKeyFNYKTASLXBVSEV-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.96
Rot. Bonds8

About benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate

benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate (PubChem CID 140600982) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate
PubChem CID140600982
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Namebenzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(CNC(=O)OCc3ccccc3)cc2)C(C)C1
InChIInChI=1S/C24H29N3O5S/c1-3-23(28)26-21-13-14-27(18(2)15-21)33(30,31)22-11-9-19(10-12-22)16-25-24(29)32-17-20-7-5-4-6-8-20/h3-12,18,21H,1,13-17H2,2H3,(H,25,29)(H,26,28)
InChIKeyFNYKTASLXBVSEV-UHFFFAOYSA-N
XLogP2.96
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.96
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

N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238513
N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
CID 89237376
N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonyl-2-methylpiperidin-4-yl]prop-2-enamide
CID 89237304
3-cyclohexyl-N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]propanamide
CID 89237118
5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide
CID 89237593
benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 67192617
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide
CID 89236591
benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 52939774
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 89238172
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52938410

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate (CID 140600982) is benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(CNC(=O)OCc3ccccc3)cc2)C(C)C1.
What is the InChIKey of benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate?
The InChIKey is FNYKTASLXBVSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-3-23(28)26-21-13-14-27(18(2)15-21)33(30,31)22-11-9-19(10-12-22)16-25-24(29)32-17-20-7-5-4-6-8-20/h3-12,18,21H,1,13-17H2,2H3,(H,25,29)(H,26,28).
What are the key properties of benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate?
benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate has a molecular weight of 471.58 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate is sourced from PubChem (CID 140600982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).