1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide

C18H19ClN2O4S — CID 18124778

IUPAC1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)CCN2Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H19ClN2O4S/c19-15-8-12(9-17-18(15)25-7-1-6-24-17)11-21-5-4-13-10-14(26(20,22)23)2-3-16(13)21/h2-3,8-10H,1,4-7,11H2,(H2,20,22,23)
InChIKeyBURNKWDWRVOBRZ-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.71
Rot. Bonds3

About 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 18124778) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide
PubChem CID18124778
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)CCN2Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H19ClN2O4S/c19-15-8-12(9-17-18(15)25-7-1-6-24-17)11-21-5-4-13-10-14(26(20,22)23)2-3-16(13)21/h2-3,8-10H,1,4-7,11H2,(H2,20,22,23)
InChIKeyBURNKWDWRVOBRZ-UHFFFAOYSA-N
XLogP2.71
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide with MolForge

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Related Compounds

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 31875157
1-[(4-fluorophenyl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 71943822
1-[(2,6-dichlorophenyl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 36943943
1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 34913237
1-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 75386054
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 34913690
1-[(2-bromophenyl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 17398357
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435397
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 42921750
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-sulfamoylphenyl)acetamide
CID 35053547
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydroindole-5-sulfonamide
CID 17414801

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide (CID 18124778) is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide is NS(=O)(=O)c1ccc2c(c1)CCN2Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is BURNKWDWRVOBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c19-15-8-12(9-17-18(15)25-7-1-6-24-17)11-21-5-4-13-10-14(26(20,22)23)2-3-16(13)21/h2-3,8-10H,1,4-7,11H2,(H2,20,22,23).
What are the key properties of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide?
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 394.88 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 18124778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).