2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide

C16H28N2O2S — CID 106032068

IUPAC2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cccc(S(=O)(=O)NC(CC)CC)c1C
InChIInChI=1S/C16H28N2O2S/c1-5-11-17-12-14-9-8-10-16(13(14)4)21(19,20)18-15(6-2)7-3/h8-10,15,17-18H,5-7,11-12H2,1-4H3
InChIKeyXJNHBWCFGNYSQI-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.96
Rot. Bonds9

About 2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide

2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide (PubChem CID 106032068) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide
PubChem CID106032068
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cccc(S(=O)(=O)NC(CC)CC)c1C
InChIInChI=1S/C16H28N2O2S/c1-5-11-17-12-14-9-8-10-16(13(14)4)21(19,20)18-15(6-2)7-3/h8-10,15,17-18H,5-7,11-12H2,1-4H3
InChIKeyXJNHBWCFGNYSQI-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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

3-amino-2-methyl-N-pentan-3-ylbenzenesulfonamide
CID 29302571
N-pentan-3-yl-2-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106031977
N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106032210
3-amino-N-hexan-3-yl-2-methylbenzenesulfonamide
CID 62118151
N-(1-ethylsulfanylpropan-2-yl)-2-(propylaminomethyl)benzenesulfonamide
CID 106083415
N-(1-ethoxypropan-2-yl)-2-(propylaminomethyl)benzenesulfonamide
CID 106054391
3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide
CID 106094704
2-methyl-3-(methylaminomethyl)-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106030057
5-N-[(2R)-1-hydroxybutan-2-yl]-1-N-[(2S)-1-hydroxybutan-2-yl]naphthalene-1,5-disulfonamide
CID 124680579
2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 86043309
3-(ethylaminomethyl)-2-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084483
3-(aminomethyl)-2-methyl-N-(1-thiophen-2-ylpropyl)benzenesulfonamide
CID 106053446

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide (CID 106032068) is 2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide is CCCNCc1cccc(S(=O)(=O)NC(CC)CC)c1C.
What is the InChIKey of 2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide?
The InChIKey is XJNHBWCFGNYSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-5-11-17-12-14-9-8-10-16(13(14)4)21(19,20)18-15(6-2)7-3/h8-10,15,17-18H,5-7,11-12H2,1-4H3.
What are the key properties of 2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide?
2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106032068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).