N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide

C23H28FN3O5S — CID 41214790

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H28FN3O5S/c1-16(2)22(17-6-7-20-21(14-17)32-13-12-31-20)25-23(28)26-8-10-27(11-9-26)33(29,30)19-5-3-4-18(24)15-19/h3-7,14-16,22H,8-13H2,1-2H3,(H,25,28)/t22-/m1/s1
InChIKeyQGUASLUZILVWJW-JOCHJYFZSA-N
MW477.56 g/mol
LogP3.01
Rot. Bonds5

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 41214790) has the molecular formula C23H28FN3O5S and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
PubChem CID41214790
Molecular FormulaC23H28FN3O5S
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H28FN3O5S/c1-16(2)22(17-6-7-20-21(14-17)32-13-12-31-20)25-23(28)26-8-10-27(11-9-26)33(29,30)19-5-3-4-18(24)15-19/h3-7,14-16,22H,8-13H2,1-2H3,(H,25,28)/t22-/m1/s1
InChIKeyQGUASLUZILVWJW-JOCHJYFZSA-N
XLogP3.01
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide
CID 25494880
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 42928271
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 41154955
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 167931457
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 87000329
N-[(S)-cyclopropyl(phenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 41256126
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 92547331
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 42934750
2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 26004922
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198548

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide (CID 41214790) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide is CC(C)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is QGUASLUZILVWJW-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28FN3O5S/c1-16(2)22(17-6-7-20-21(14-17)32-13-12-31-20)25-23(28)26-8-10-27(11-9-26)33(29,30)19-5-3-4-18(24)15-19/h3-7,14-16,22H,8-13H2,1-2H3,(H,25,28)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 41214790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).