2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide

C16H15BrClNO4S — CID 35537941

IUPAC2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCCO3)c(Br)c1
InChIInChI=1S/C16H15BrClNO4S/c1-10-3-4-16(11(17)7-10)24(20,21)19-13-9-15-14(8-12(13)18)22-5-2-6-23-15/h3-4,7-9,19H,2,5-6H2,1H3
InChIKeyZCJOYMNUKFMNPN-UHFFFAOYSA-N
MW432.72 g/mol
LogP4.37
Rot. Bonds3

About 2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide

2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide (PubChem CID 35537941) has the molecular formula C16H15BrClNO4S and a molecular weight of 432.72 g/mol. Its IUPAC name is 2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide
PubChem CID35537941
Molecular FormulaC16H15BrClNO4S
Molecular Weight432.72 g/mol
Exact Mass430.96
IUPAC Name2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCCO3)c(Br)c1
InChIInChI=1S/C16H15BrClNO4S/c1-10-3-4-16(11(17)7-10)24(20,21)19-13-9-15-14(8-12(13)18)22-5-2-6-23-15/h3-4,7-9,19H,2,5-6H2,1H3
InChIKeyZCJOYMNUKFMNPN-UHFFFAOYSA-N
XLogP4.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.72
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(4-bromo-2,3-dichlorophenyl)-4-methylbenzenesulfonamide
CID 107792937
2-bromo-N-(5-chloro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 35508307
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide
CID 39876941
4-bromo-N-(2-bromo-4-methylphenyl)-2-chlorobenzenesulfonamide
CID 28829084
2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 103878560
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxin-7-yl]benzenesulfonamide
CID 70139059
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide
CID 37223637
N-(2-amino-4-methylphenyl)-4-bromo-2-chlorobenzenesulfonamide
CID 43259134
2-amino-N-(4-bromo-2-chlorophenyl)-4-methylbenzenesulfonamide
CID 43258932
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,5-difluorobenzenesulfonamide
CID 39876899
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 107593575
2-bromo-N-(2-chloro-4,6-difluorophenyl)-4-methylbenzenesulfonamide
CID 82888797

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide (CID 35537941) is 2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCCO3)c(Br)c1.
What is the InChIKey of 2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide?
The InChIKey is ZCJOYMNUKFMNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO4S/c1-10-3-4-16(11(17)7-10)24(20,21)19-13-9-15-14(8-12(13)18)22-5-2-6-23-15/h3-4,7-9,19H,2,5-6H2,1H3.
What are the key properties of 2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide?
2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide has a molecular weight of 432.72 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 35537941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).