N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide

C16H18N2O2S — CID 4534398

IUPACN-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide
SMILESO=S(=O)(NC1=NCCCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C16H18N2O2S/c19-21(20,18-16-8-2-1-5-11-17-16)15-10-9-13-6-3-4-7-14(13)12-15/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,17,18)
InChIKeyHFMTXFAHITYVDX-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.09
Rot. Bonds2

About N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide

N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide (PubChem CID 4534398) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide
PubChem CID4534398
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide
SMILESO=S(=O)(NC1=NCCCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C16H18N2O2S/c19-21(20,18-16-8-2-1-5-11-17-16)15-10-9-13-6-3-4-7-14(13)12-15/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,17,18)
InChIKeyHFMTXFAHITYVDX-UHFFFAOYSA-N
XLogP3.09
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide?
The IUPAC name of N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide (CID 4534398) is N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide.
What is the SMILES notation for N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide?
The canonical SMILES for N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide is O=S(=O)(NC1=NCCCCC1)c1ccc2ccccc2c1.
What is the InChIKey of N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide?
The InChIKey is HFMTXFAHITYVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-21(20,18-16-8-2-1-5-11-17-16)15-10-9-13-6-3-4-7-14(13)12-15/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,17,18).
What are the key properties of N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide?
N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide has a molecular weight of 302.40 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)naphthalene-2-sulfonamide is sourced from PubChem (CID 4534398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).