N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide

C15H19ClN2O3S — CID 89237996

IUPACN-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C15H19ClN2O3S/c1-3-15(19)17-12-5-4-8-18(10-12)22(20,21)13-7-6-11(2)14(16)9-13/h3,6-7,9,12H,1,4-5,8,10H2,2H3,(H,17,19)/t12-/m0/s1
InChIKeyAXVZMNABQAQICU-LBPRGKRZSA-N
MW342.85 g/mol
LogP2.10
Rot. Bonds4

About N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide

N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide (PubChem CID 89237996) has the molecular formula C15H19ClN2O3S and a molecular weight of 342.85 g/mol. Its IUPAC name is N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
PubChem CID89237996
Molecular FormulaC15H19ClN2O3S
Molecular Weight342.85 g/mol
Exact Mass342.08
IUPAC NameN-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C15H19ClN2O3S/c1-3-15(19)17-12-5-4-8-18(10-12)22(20,21)13-7-6-11(2)14(16)9-13/h3,6-7,9,12H,1,4-5,8,10H2,2H3,(H,17,19)/t12-/m0/s1
InChIKeyAXVZMNABQAQICU-LBPRGKRZSA-N
XLogP2.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide
CID 89238663
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89239014
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971235
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 1456902
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 1456847
N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89239186
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120715034
(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 1456805
1-(3-chloro-4-methylphenyl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 3214784

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide (CID 89237996) is N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C)c(Cl)c2)C1.
What is the InChIKey of N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide?
The InChIKey is AXVZMNABQAQICU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19ClN2O3S/c1-3-15(19)17-12-5-4-8-18(10-12)22(20,21)13-7-6-11(2)14(16)9-13/h3,6-7,9,12H,1,4-5,8,10H2,2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide?
N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide has a molecular weight of 342.85 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 89237996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).