N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide

C24H29N3O5S — CID 89237597

IUPACN-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2OC)C1
InChIInChI=1S/C24H29N3O5S/c1-3-23(28)26-20-10-7-15-27(17-20)33(30,31)22-13-12-19(16-21(22)32-2)25-24(29)14-11-18-8-5-4-6-9-18/h3-6,8-9,12-13,16,20H,1,7,10-11,14-15,17H2,2H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyHMPIZDSSRRYXPW-FQEVSTJZSA-N
MW471.58 g/mol
LogP2.72
Rot. Bonds9

About N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide

N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide (PubChem CID 89237597) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
PubChem CID89237597
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2OC)C1
InChIInChI=1S/C24H29N3O5S/c1-3-23(28)26-20-10-7-15-27(17-20)33(30,31)22-13-12-19(16-21(22)32-2)25-24(29)14-11-18-8-5-4-6-9-18/h3-6,8-9,12-13,16,20H,1,7,10-11,14-15,17H2,2H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyHMPIZDSSRRYXPW-FQEVSTJZSA-N
XLogP2.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.72
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-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 89236476
N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide
CID 89238128
N-[3-methoxy-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide
CID 89237205
3-(3-fluorophenyl)-N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 86955894
3-amino-N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119327443
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
4-amino-N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)pentanamide;hydrochloride
CID 120562885
N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide
CID 89238663
3-phenyl-N-[1-(4-phenylmethoxyphenyl)sulfonylpiperidin-3-yl]propanamide
CID 155465315
3-(4-chlorophenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 25437805
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide
CID 89238552

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The IUPAC name of N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide (CID 89237597) is N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The canonical SMILES for N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide is C=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2OC)C1.
What is the InChIKey of N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The InChIKey is HMPIZDSSRRYXPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-3-23(28)26-20-10-7-15-27(17-20)33(30,31)22-13-12-19(16-21(22)32-2)25-24(29)14-11-18-8-5-4-6-9-18/h3-6,8-9,12-13,16,20H,1,7,10-11,14-15,17H2,2H3,(H,25,29)(H,26,28)/t20-/m0/s1.
What are the key properties of N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide has a molecular weight of 471.58 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide is sourced from PubChem (CID 89237597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).