N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide

C13H20N2O2S — CID 44573216

IUPACN-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C13H20N2O2S/c1-2-7-15-18(16,17)13-4-3-11-5-8-14-9-6-12(11)10-13/h3-4,10,14-15H,2,5-9H2,1H3
InChIKeyOWSWTLJIHVKKIC-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.06
Rot. Bonds4

About N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide

N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide (PubChem CID 44573216) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide
PubChem CID44573216
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C13H20N2O2S/c1-2-7-15-18(16,17)13-4-3-11-5-8-14-9-6-12(11)10-13/h3-4,10,14-15H,2,5-9H2,1H3
InChIKeyOWSWTLJIHVKKIC-UHFFFAOYSA-N
XLogP1.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide?
The IUPAC name of N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide (CID 44573216) is N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide.
What is the SMILES notation for N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide?
The canonical SMILES for N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide is CCCNS(=O)(=O)c1ccc2c(c1)CCNCC2.
What is the InChIKey of N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide?
The InChIKey is OWSWTLJIHVKKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-7-15-18(16,17)13-4-3-11-5-8-14-9-6-12(11)10-13/h3-4,10,14-15H,2,5-9H2,1H3.
What are the key properties of N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide?
N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide has a molecular weight of 268.38 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide is sourced from PubChem (CID 44573216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).