4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide

C13H22N2O2S — CID 62313210

IUPAC4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide
SMILESCc1cccc(CCNS(=O)(=O)CCCCN)c1
InChIInChI=1S/C13H22N2O2S/c1-12-5-4-6-13(11-12)7-9-15-18(16,17)10-3-2-8-14/h4-6,11,15H,2-3,7-10,14H2,1H3
InChIKeyVYPGNTTXNHPWIY-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.20
Rot. Bonds8

About 4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide

4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide (PubChem CID 62313210) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide
PubChem CID62313210
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide
SMILESCc1cccc(CCNS(=O)(=O)CCCCN)c1
InChIInChI=1S/C13H22N2O2S/c1-12-5-4-6-13(11-12)7-9-15-18(16,17)10-3-2-8-14/h4-6,11,15H,2-3,7-10,14H2,1H3
InChIKeyVYPGNTTXNHPWIY-UHFFFAOYSA-N
XLogP1.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.20
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

N-[2-(3-methylphenyl)ethyl]-2-phenylethanesulfonamide
CID 110288627
2-(methylamino)-N-[2-(3-methylphenyl)ethyl]ethanesulfonamide
CID 55062668
3-amino-N-[2-(3-fluorophenyl)ethyl]propane-1-sulfonamide
CID 54944387
1-(4-aminophenyl)-N-[2-(3-methylphenyl)ethyl]methanesulfonamide
CID 62314442
4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide
CID 61456383
ethane;4-(3-methylphenyl)butan-1-amine
CID 142116258
3-(3-methylphenyl)propan-1-amine
CID 12666388
2-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methylphenyl)ethyl]ethanesulfonamide
CID 110288623
4-amino-N-[2-(2-fluorophenyl)ethyl]butane-1-sulfonamide
CID 54952610
2-amino-N-[2-(3-methylphenyl)ethyl]benzenesulfonamide
CID 62313894
3-amino-N-[2-(3,5-difluorophenyl)ethyl]propane-1-sulfonamide
CID 62615783
4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide
CID 106018731

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide (CID 62313210) is 4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide is Cc1cccc(CCNS(=O)(=O)CCCCN)c1.
What is the InChIKey of 4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide?
The InChIKey is VYPGNTTXNHPWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-12-5-4-6-13(11-12)7-9-15-18(16,17)10-3-2-8-14/h4-6,11,15H,2-3,7-10,14H2,1H3.
What are the key properties of 4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide?
4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide has a molecular weight of 270.40 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 62313210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).