N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C23H27N3O4S — CID 89237464

IUPACN-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)C1
InChIInChI=1S/C23H27N3O4S/c1-2-22(27)25-20-9-6-16-26(17-20)31(29,30)21-12-10-19(11-13-21)23(28)24-15-14-18-7-4-3-5-8-18/h2-5,7-8,10-13,20H,1,6,9,14-17H2,(H,24,28)(H,25,27)/t20-/m0/s1
InChIKeySMBMCDJQEIOBJL-FQEVSTJZSA-N
MW441.55 g/mol
LogP2.11
Rot. Bonds8

About N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 89237464) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID89237464
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)C1
InChIInChI=1S/C23H27N3O4S/c1-2-22(27)25-20-9-6-16-26(17-20)31(29,30)21-12-10-19(11-13-21)23(28)24-15-14-18-7-4-3-5-8-18/h2-5,7-8,10-13,20H,1,6,9,14-17H2,(H,24,28)(H,25,27)/t20-/m0/s1
InChIKeySMBMCDJQEIOBJL-FQEVSTJZSA-N
XLogP2.11
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.11
H-Bond Donors ≤ 52
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-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-[2-(4-phenylphenyl)ethyl]-4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89238762
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236665
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide
CID 89236290
4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 109061005
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide
CID 89238552
N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973683
N-(cyclopropylmethyl)-4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylbenzamide
CID 89239091
N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
CID 89238910

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 89237464) is N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)C1.
What is the InChIKey of N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is SMBMCDJQEIOBJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-22(27)25-20-9-6-16-26(17-20)31(29,30)21-12-10-19(11-13-21)23(28)24-15-14-18-7-4-3-5-8-18/h2-5,7-8,10-13,20H,1,6,9,14-17H2,(H,24,28)(H,25,27)/t20-/m0/s1.
What are the key properties of N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 441.55 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89237464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).