N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C14H17N3O4S — CID 31913122

IUPACN-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCCn1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C14H17N3O4S/c1-2-17-10-11(9-15-17)16-22(18,19)12-4-5-13-14(8-12)21-7-3-6-20-13/h4-5,8-10,16H,2-3,6-7H2,1H3
InChIKeyPIORUKPLMSJRND-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.87
Rot. Bonds4

About N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 31913122) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID31913122
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC NameN-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCCn1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C14H17N3O4S/c1-2-17-10-11(9-15-17)16-22(18,19)12-4-5-13-14(8-12)21-7-3-6-20-13/h4-5,8-10,16H,2-3,6-7H2,1H3
InChIKeyPIORUKPLMSJRND-UHFFFAOYSA-N
XLogP1.87
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 129356517
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine
CID 60870692
3-bromo-N-(1-ethylpyrazol-4-yl)-4-fluorobenzenesulfonamide
CID 71991658
N-(1-ethylpyrazol-4-yl)-4-hydrazinylbenzenesulfonamide
CID 43543964
3-(aminomethyl)-N-(1-ethylpyrazol-4-yl)-4-fluorobenzenesulfonamide
CID 63287880
4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 43430297
N-(1-ethylpyrazol-4-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 60824964
6-chloro-N-(1-ethylpyrazol-4-yl)pyridine-3-sulfonamide
CID 39836918
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 100830940
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea
CID 8603787
N-[5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 31913130

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 31913122) is N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CCn1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is PIORUKPLMSJRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-2-17-10-11(9-15-17)16-22(18,19)12-4-5-13-14(8-12)21-7-3-6-20-13/h4-5,8-10,16H,2-3,6-7H2,1H3.
What are the key properties of N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 323.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 31913122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).