N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide

C17H26ClNO3S — CID 22391801

IUPACN-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide
SMILESCCCCN(C1CCCOc2c(C)cc(Cl)cc21)S(=O)(=O)CC
InChIInChI=1S/C17H26ClNO3S/c1-4-6-9-19(23(20,21)5-2)16-8-7-10-22-17-13(3)11-14(18)12-15(16)17/h11-12,16H,4-10H2,1-3H3
InChIKeyHVTXGVBOSOVALB-UHFFFAOYSA-N
MW359.92 g/mol
LogP4.31
Rot. Bonds6

About N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide

N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide (PubChem CID 22391801) has the molecular formula C17H26ClNO3S and a molecular weight of 359.92 g/mol. Its IUPAC name is N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide
PubChem CID22391801
Molecular FormulaC17H26ClNO3S
Molecular Weight359.92 g/mol
Exact Mass359.13
IUPAC NameN-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide
SMILESCCCCN(C1CCCOc2c(C)cc(Cl)cc21)S(=O)(=O)CC
InChIInChI=1S/C17H26ClNO3S/c1-4-6-9-19(23(20,21)5-2)16-8-7-10-22-17-13(3)11-14(18)12-15(16)17/h11-12,16H,4-10H2,1-3H3
InChIKeyHVTXGVBOSOVALB-UHFFFAOYSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide?
The IUPAC name of N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide (CID 22391801) is N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide.
What is the SMILES notation for N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide?
The canonical SMILES for N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide is CCCCN(C1CCCOc2c(C)cc(Cl)cc21)S(=O)(=O)CC.
What is the InChIKey of N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide?
The InChIKey is HVTXGVBOSOVALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO3S/c1-4-6-9-19(23(20,21)5-2)16-8-7-10-22-17-13(3)11-14(18)12-15(16)17/h11-12,16H,4-10H2,1-3H3.
What are the key properties of N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide?
N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide has a molecular weight of 359.92 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide is sourced from PubChem (CID 22391801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).