N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide

C23H29N3O5S — CID 42928271

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C)c3ccc4c(c3)OCCO4)CC2)cc1C
InChIInChI=1S/C23H29N3O5S/c1-16-4-6-20(14-17(16)2)32(28,29)26-10-8-25(9-11-26)23(27)24-18(3)19-5-7-21-22(15-19)31-13-12-30-21/h4-7,14-15,18H,8-13H2,1-3H3,(H,24,27)
InChIKeyVGAGCXNGJFHQTD-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.85
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 42928271) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID42928271
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C)c3ccc4c(c3)OCCO4)CC2)cc1C
InChIInChI=1S/C23H29N3O5S/c1-16-4-6-20(14-17(16)2)32(28,29)26-10-8-25(9-11-26)23(27)24-18(3)19-5-7-21-22(15-19)31-13-12-30-21/h4-7,14-15,18H,8-13H2,1-3H3,(H,24,27)
InChIKeyVGAGCXNGJFHQTD-UHFFFAOYSA-N
XLogP2.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.85
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]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 133165214
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 41214790
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
CID 7406496
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylpiperazine-1-carboxamide
CID 4799112
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 25480504
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 92547331
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125064113
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 39995974
2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969458
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 55532115

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide (CID 42928271) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C)c3ccc4c(c3)OCCO4)CC2)cc1C.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is VGAGCXNGJFHQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-16-4-6-20(14-17(16)2)32(28,29)26-10-8-25(9-11-26)23(27)24-18(3)19-5-7-21-22(15-19)31-13-12-30-21/h4-7,14-15,18H,8-13H2,1-3H3,(H,24,27).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 42928271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).