4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide

C15H22N2O2S — CID 60844645

IUPAC4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(C)NS(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C15H22N2O2S/c1-12(2)11-13(3)17-20(18,19)15-8-6-14(7-9-15)5-4-10-16/h6-9,12-13,17H,10-11,16H2,1-3H3
InChIKeyDHCJBSBPBDSEDW-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.71
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide (PubChem CID 60844645) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
PubChem CID60844645
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(C)NS(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C15H22N2O2S/c1-12(2)11-13(3)17-20(18,19)15-8-6-14(7-9-15)5-4-10-16/h6-9,12-13,17H,10-11,16H2,1-3H3
InChIKeyDHCJBSBPBDSEDW-UHFFFAOYSA-N
XLogP1.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61498035
4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide
CID 43372522
4-(3-aminoprop-1-ynyl)-N-(4-methylpentyl)benzenesulfonamide
CID 63004010
4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62640361
3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844825
4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
CID 60845155
4-(3-aminoprop-1-ynyl)-N-cyclopentylbenzenesulfonamide
CID 60844096
2-hydrazinyl-N-(4-methylpentan-2-yl)pyrimidine-5-sulfonamide
CID 61327171
3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide
CID 54926683
4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 107652840

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide (CID 60844645) is 4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide is CC(C)CC(C)NS(=O)(=O)c1ccc(C#CCN)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is DHCJBSBPBDSEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-12(2)11-13(3)17-20(18,19)15-8-6-14(7-9-15)5-4-10-16/h6-9,12-13,17H,10-11,16H2,1-3H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 294.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 60844645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).