4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide

C21H25N3O5S — CID 25494880

IUPAC4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O5S/c1-16(17-7-8-19-20(15-17)29-14-13-28-19)22-21(25)23-9-11-24(12-10-23)30(26,27)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyCTSASEUGDHUUOR-INIZCTEOSA-N
MW431.51 g/mol
LogP2.23
Rot. Bonds4

About 4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide

4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide (PubChem CID 25494880) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide
PubChem CID25494880
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O5S/c1-16(17-7-8-19-20(15-17)29-14-13-28-19)22-21(25)23-9-11-24(12-10-23)30(26,27)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyCTSASEUGDHUUOR-INIZCTEOSA-N
XLogP2.23
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 42928271
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 41214790
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 92547331
4-(4-chlorophenyl)sulfonyl-N-(1-phenylethyl)piperazine-1-carboxamide
CID 46673692
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 25480504
4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133165161
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 41154955
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945
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)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 39995974
4-(benzenesulfonamido)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 95282978

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide (CID 25494880) is 4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide?
The InChIKey is CTSASEUGDHUUOR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-16(17-7-8-19-20(15-17)29-14-13-28-19)22-21(25)23-9-11-24(12-10-23)30(26,27)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H,22,25)/t16-/m0/s1.
What are the key properties of 4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide?
4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 25494880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).