4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide

C16H28N2O2S — CID 106018766

IUPAC4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(CCCNC)cc1)C(C)C
InChIInChI=1S/C16H28N2O2S/c1-5-16(13(2)3)18-21(19,20)15-10-8-14(9-11-15)7-6-12-17-4/h8-11,13,16-18H,5-7,12H2,1-4H3
InChIKeyYHZHMGKVTMJSRC-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.55
Rot. Bonds9

About 4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide

4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide (PubChem CID 106018766) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide
PubChem CID106018766
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(CCCNC)cc1)C(C)C
InChIInChI=1S/C16H28N2O2S/c1-5-16(13(2)3)18-21(19,20)15-10-8-14(9-11-15)7-6-12-17-4/h8-11,13,16-18H,5-7,12H2,1-4H3
InChIKeyYHZHMGKVTMJSRC-UHFFFAOYSA-N
XLogP2.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 61470642
4-cyano-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 47392283
4-(2-aminoethyl)-N-butan-2-ylbenzenesulfonamide
CID 16643225
4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide
CID 106088550
N-(1-cyclopentylethyl)-4-[2-(methylamino)ethyl]benzenesulfonamide
CID 106066113
4-(methylaminomethyl)-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60823404
6-(4-butan-2-ylphenyl)-N-methylhexan-1-amine
CID 65308641
N-[3-(methylamino)propyl]-4-(2-methylpropyl)benzenesulfonamide
CID 43605984
4-[2-(ethylamino)ethyl]-N-pentan-3-ylbenzenesulfonamide
CID 106032195
4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081042
2-chloro-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018832
N-[2-(methylamino)ethyl]-4-(3-methylbutyl)benzenesulfonamide;hydrochloride
CID 119973213

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide (CID 106018766) is 4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide is CCC(NS(=O)(=O)c1ccc(CCCNC)cc1)C(C)C.
What is the InChIKey of 4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide?
The InChIKey is YHZHMGKVTMJSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-5-16(13(2)3)18-21(19,20)15-10-8-14(9-11-15)7-6-12-17-4/h8-11,13,16-18H,5-7,12H2,1-4H3.
What are the key properties of 4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide?
4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106018766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).