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

C23H27N3O5S — CID 140601029

IUPACbenzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H27N3O5S/c1-3-21(27)25-23(2)13-15-26(16-14-23)32(29,30)20-11-9-19(10-12-20)24-22(28)31-17-18-7-5-4-6-8-18/h3-12H,1,13-17H2,2H3,(H,24,28)(H,25,27)
InChIKeyCIXHQEJRLTUSIP-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.28
Rot. Bonds7

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

benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate (PubChem CID 140601029) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
PubChem CID140601029
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Namebenzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H27N3O5S/c1-3-21(27)25-23(2)13-15-26(16-14-23)32(29,30)20-11-9-19(10-12-20)24-22(28)31-17-18-7-5-4-6-8-18/h3-12H,1,13-17H2,2H3,(H,24,28)(H,25,27)
InChIKeyCIXHQEJRLTUSIP-UHFFFAOYSA-N
XLogP3.28
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.28
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-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 89236326
benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 52939774
N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide
CID 89236020
N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide
CID 89238001
benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52938410
benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 67192617
N-[4-methyl-1-[4-(piperidine-1-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238146
N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938044
benzyl N-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]carbamate
CID 110352392
benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
CID 16930748
2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713
ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate
CID 26401018

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate?
The IUPAC name of benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate (CID 140601029) is benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate is C=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1.
What is the InChIKey of benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate?
The InChIKey is CIXHQEJRLTUSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-3-21(27)25-23(2)13-15-26(16-14-23)32(29,30)20-11-9-19(10-12-20)24-22(28)31-17-18-7-5-4-6-8-18/h3-12H,1,13-17H2,2H3,(H,24,28)(H,25,27).
What are the key properties of benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate?
benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate has a molecular weight of 457.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate is sourced from PubChem (CID 140601029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).