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

C12H18N2O2S — CID 44573156

IUPACN,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C12H18N2O2S/c1-14(2)17(15,16)12-4-3-10-5-7-13-8-6-11(10)9-12/h3-4,9,13H,5-8H2,1-2H3
InChIKeyYULQTSGYQANQLP-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.63
Rot. Bonds2

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

N,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide (PubChem CID 44573156) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide
PubChem CID44573156
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C12H18N2O2S/c1-14(2)17(15,16)12-4-3-10-5-7-13-8-6-11(10)9-12/h3-4,9,13H,5-8H2,1-2H3
InChIKeyYULQTSGYQANQLP-UHFFFAOYSA-N
XLogP0.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide?
The IUPAC name of N,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide (CID 44573156) is N,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide.
What is the SMILES notation for N,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide?
The canonical SMILES for N,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)CCNCC2.
What is the InChIKey of N,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide?
The InChIKey is YULQTSGYQANQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-14(2)17(15,16)12-4-3-10-5-7-13-8-6-11(10)9-12/h3-4,9,13H,5-8H2,1-2H3.
What are the key properties of N,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide?
N,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide has a molecular weight of 254.35 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide is sourced from PubChem (CID 44573156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).