N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C14H19NO5S — CID 115753938

IUPACN-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(NCC1(O)CCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO5S/c16-14(5-1-6-14)10-15-21(17,18)11-3-4-12-13(9-11)20-8-2-7-19-12/h3-4,9,15-16H,1-2,5-8,10H2
InChIKeyCVCTXOMPLIVPGG-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.04
Rot. Bonds4

About N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 115753938) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID115753938
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC NameN-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(NCC1(O)CCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO5S/c16-14(5-1-6-14)10-15-21(17,18)11-3-4-12-13(9-11)20-8-2-7-19-12/h3-4,9,15-16H,1-2,5-8,10H2
InChIKeyCVCTXOMPLIVPGG-UHFFFAOYSA-N
XLogP1.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450101
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-hydroxypropanoic acid
CID 66165855
N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 154884064
N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115903149
3,4-dichloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65117612
N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8716732
N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66109301
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120896939
4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65123279
3-amino-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65103398
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9302037

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 115753938) is N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(NCC1(O)CCC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is CVCTXOMPLIVPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c16-14(5-1-6-14)10-15-21(17,18)11-3-4-12-13(9-11)20-8-2-7-19-12/h3-4,9,15-16H,1-2,5-8,10H2.
What are the key properties of N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 115753938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).