1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide

C10H12ClNO4S — CID 55246773

IUPAC1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide
SMILESO=S(=O)(CCl)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C10H12ClNO4S/c11-7-17(13,14)12-8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6,12H,1,4-5,7H2
InChIKeyYSNSQWBYMUYVLZ-UHFFFAOYSA-N
MW277.73 g/mol
LogP1.79
Rot. Bonds3

About 1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide

1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide (PubChem CID 55246773) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is 1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide
PubChem CID55246773
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Name1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide
SMILESO=S(=O)(CCl)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C10H12ClNO4S/c11-7-17(13,14)12-8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6,12H,1,4-5,7H2
InChIKeyYSNSQWBYMUYVLZ-UHFFFAOYSA-N
XLogP1.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide
CID 54944928
1-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 83092877
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203
7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine
CID 110776719
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 54944704
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,6-difluorobenzenesulfonamide
CID 3714475
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43807581
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylbenzenesulfonamide
CID 7516335
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705679
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide
CID 5161699

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide?
The IUPAC name of 1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide (CID 55246773) is 1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide is O=S(=O)(CCl)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide?
The InChIKey is YSNSQWBYMUYVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c11-7-17(13,14)12-8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6,12H,1,4-5,7H2.
What are the key properties of 1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide?
1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide has a molecular weight of 277.73 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide is sourced from PubChem (CID 55246773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).