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N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C17H22N2O5S2 — CID 11703994

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCCC(O)(CC)c1csc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C17H22N2O5S2/c1-3-17(20,4-2)15-11-25-16(18-15)19-26(21,22)12-6-7-13-14(10-12)24-9-5-8-23-13/h6-7,10-11,20H,3-5,8-9H2,1-2H3,(H,18,19)
InChIKeyQNLBRCSUVBAURM-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.11
Rot. Bonds6

About N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 11703994) has the molecular formula C17H22N2O5S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID11703994
Molecular FormulaC17H22N2O5S2
Molecular Weight398.51 g/mol
Exact Mass398.10
IUPAC NameN-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCCC(O)(CC)c1csc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C17H22N2O5S2/c1-3-17(20,4-2)15-11-25-16(18-15)19-26(21,22)12-6-7-13-14(10-12)24-9-5-8-23-13/h6-7,10-11,20H,3-5,8-9H2,1-2H3,(H,18,19)
InChIKeyQNLBRCSUVBAURM-UHFFFAOYSA-N
XLogP3.11
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 11703994) is N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CCC(O)(CC)c1csc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is QNLBRCSUVBAURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S2/c1-3-17(20,4-2)15-11-25-16(18-15)19-26(21,22)12-6-7-13-14(10-12)24-9-5-8-23-13/h6-7,10-11,20H,3-5,8-9H2,1-2H3,(H,18,19).
What are the key properties of N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 398.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 11703994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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