(NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide

C16H24N2O2S — CID 162651850

IUPAC(NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\CCCCCN2C(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-13(2)18-12-6-4-5-7-16(18)17-21(19,20)15-10-8-14(3)9-11-15/h8-11,13H,4-7,12H2,1-3H3/b17-16+
InChIKeyKNZIPLSWLITAKN-WUKNDPDISA-N
MW308.45 g/mol
LogP3.37
Rot. Bonds3

About (NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide

(NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide (PubChem CID 162651850) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide
PubChem CID162651850
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\CCCCCN2C(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-13(2)18-12-6-4-5-7-16(18)17-21(19,20)15-10-8-14(3)9-11-15/h8-11,13H,4-7,12H2,1-3H3/b17-16+
InChIKeyKNZIPLSWLITAKN-WUKNDPDISA-N
XLogP3.37
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide (CID 162651850) is (NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2\CCCCCN2C(C)C)cc1.
What is the InChIKey of (NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide?
The InChIKey is KNZIPLSWLITAKN-WUKNDPDISA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-13(2)18-12-6-4-5-7-16(18)17-21(19,20)15-10-8-14(3)9-11-15/h8-11,13H,4-7,12H2,1-3H3/b17-16+.
What are the key properties of (NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide?
(NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide has a molecular weight of 308.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-(1-propan-2-ylazepan-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 162651850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).