(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide

C25H30N2O4S — CID 40834105

IUPAC(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C25H30N2O4S/c1-31-23-14-12-19(18-24(23)32(29,30)27-16-5-2-6-17-27)13-15-25(28)26-22-11-7-9-20-8-3-4-10-21(20)22/h3-4,8,10,12-15,18,22H,2,5-7,9,11,16-17H2,1H3,(H,26,28)/b15-13+/t22-/m1/s1
InChIKeySTADTPARQDNIHA-UVEFMEQMSA-N
MW454.59 g/mol
LogP4.08
Rot. Bonds6

About (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide

(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide (PubChem CID 40834105) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
PubChem CID40834105
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C25H30N2O4S/c1-31-23-14-12-19(18-24(23)32(29,30)27-16-5-2-6-17-27)13-15-25(28)26-22-11-7-9-20-8-3-4-10-21(20)22/h3-4,8,10,12-15,18,22H,2,5-7,9,11,16-17H2,1H3,(H,26,28)/b15-13+/t22-/m1/s1
InChIKeySTADTPARQDNIHA-UVEFMEQMSA-N
XLogP4.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
N-(2,3-dihydro-1H-inden-1-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42924269
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 28551622
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4291998
(E)-3-(3-methoxyphenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 2710172
(E)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 30400382
3-(4-morpholin-4-ylsulfonylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 4283211
(E)-N-(2-ethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6213234
(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 16610205
N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801360
1-(3,4-dimethoxyphenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 43873029
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40985121

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide (CID 40834105) is (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide?
The InChIKey is STADTPARQDNIHA-UVEFMEQMSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-31-23-14-12-19(18-24(23)32(29,30)27-16-5-2-6-17-27)13-15-25(28)26-22-11-7-9-20-8-3-4-10-21(20)22/h3-4,8,10,12-15,18,22H,2,5-7,9,11,16-17H2,1H3,(H,26,28)/b15-13+/t22-/m1/s1.
What are the key properties of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide?
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide has a molecular weight of 454.59 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide is sourced from PubChem (CID 40834105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).