(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide

C17H21N3O3S — CID 99626384

IUPAC(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
SMILESCc1ccc(S(=O)(=O)C[C@H](C)NC(=O)/C=C/c2ccnn2C)cc1
InChIInChI=1S/C17H21N3O3S/c1-13-4-7-16(8-5-13)24(22,23)12-14(2)19-17(21)9-6-15-10-11-18-20(15)3/h4-11,14H,12H2,1-3H3,(H,19,21)/b9-6+/t14-/m0/s1
InChIKeyQCEOXVIAYPJNCO-MRZGDXHCSA-N
MW347.44 g/mol
LogP1.72
Rot. Bonds6

About (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide

(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide (PubChem CID 99626384) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
PubChem CID99626384
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
SMILESCc1ccc(S(=O)(=O)C[C@H](C)NC(=O)/C=C/c2ccnn2C)cc1
InChIInChI=1S/C17H21N3O3S/c1-13-4-7-16(8-5-13)24(22,23)12-14(2)19-17(21)9-6-15-10-11-18-20(15)3/h4-11,14H,12H2,1-3H3,(H,19,21)/b9-6+/t14-/m0/s1
InChIKeyQCEOXVIAYPJNCO-MRZGDXHCSA-N
XLogP1.72
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
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-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 4787528
7-benzyl-3-(phenylsulfonyl)-1,6,7-tetrahydro-2H-pyrazolo[3,4-h]quinolin-2-one
CID 54613635
3-(Benzenesulfonyl)-7-benzyl-1-methyl-5,6-dihydropyrazolo[5,4-h]quinolin-2-one
CID 122190668
6-methyl-5-(2-methylpyrazol-3-yl)-N-[[4-(methylsulfonimidoyl)phenyl]methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 118322200
1-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 138115366
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide
CID 8944101
N-methyl-3-(4-methylphenyl)sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31844345
N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 42953143
N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-1-(3-methylphenyl)pyrazole-4-carboxamide
CID 45808691
N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 45808692
N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 45809749
N-[(4-methylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 45819974

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide (CID 99626384) is (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide is Cc1ccc(S(=O)(=O)C[C@H](C)NC(=O)/C=C/c2ccnn2C)cc1.
What is the InChIKey of (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The InChIKey is QCEOXVIAYPJNCO-MRZGDXHCSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-13-4-7-16(8-5-13)24(22,23)12-14(2)19-17(21)9-6-15-10-11-18-20(15)3/h4-11,14H,12H2,1-3H3,(H,19,21)/b9-6+/t14-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide?
(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide has a molecular weight of 347.44 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 99626384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).