3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide

C13H28N2O2S — CID 83147568

IUPAC3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide
SMILESCC(CNS(=O)(=O)CCCNC1CC1)C(C)(C)C
InChIInChI=1S/C13H28N2O2S/c1-11(13(2,3)4)10-15-18(16,17)9-5-8-14-12-6-7-12/h11-12,14-15H,5-10H2,1-4H3
InChIKeyTZRKEGLEBNPCJA-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.73
Rot. Bonds8

About 3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide

3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide (PubChem CID 83147568) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide
PubChem CID83147568
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide
SMILESCC(CNS(=O)(=O)CCCNC1CC1)C(C)(C)C
InChIInChI=1S/C13H28N2O2S/c1-11(13(2,3)4)10-15-18(16,17)9-5-8-14-12-6-7-12/h11-12,14-15H,5-10H2,1-4H3
InChIKeyTZRKEGLEBNPCJA-UHFFFAOYSA-N
XLogP1.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.73
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-(cyclopropylamino)-N-(3,3-dimethylbutyl)butane-1-sulfonamide
CID 114142377
N-(3-tert-butylsulfonylpropyl)cyclopropanamine
CID 64645174
4-(cyclopropylamino)-N-[2-[methyl(propan-2-yl)amino]ethyl]butane-1-sulfonamide
CID 106055704
3-(cyclopropylamino)-N-pentan-3-ylpropane-1-sulfonamide
CID 106032168
3-(cyclopropylamino)-N-[2-(diethylamino)ethyl]propane-1-sulfonamide
CID 114139088
4-(cyclopropylamino)-N-[3-[methyl(propan-2-yl)amino]propyl]butane-1-sulfonamide
CID 106095136
2-(cyclopropylamino)-N-(2,2-difluoroethyl)ethanesulfonamide
CID 115409138
4-(cyclopropylamino)-N-[3-(dimethylamino)-2,2-dimethylpropyl]butane-1-sulfonamide
CID 106057650
3-(cyclopropylamino)-N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 106090688
3-(cyclopropylamino)-N-[2-[cyclopropyl(methyl)amino]ethyl]propane-1-sulfonamide
CID 106062793
3-(cyclopropylamino)-N-(4-methylhexan-2-yl)propane-1-sulfonamide
CID 106066791
1-piperidin-4-yl-N-(2,3,3-trimethylbutyl)methanesulfonamide
CID 83144358

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide?
The IUPAC name of 3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide (CID 83147568) is 3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide.
What is the SMILES notation for 3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide?
The canonical SMILES for 3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide is CC(CNS(=O)(=O)CCCNC1CC1)C(C)(C)C.
What is the InChIKey of 3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide?
The InChIKey is TZRKEGLEBNPCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-11(13(2,3)4)10-15-18(16,17)9-5-8-14-12-6-7-12/h11-12,14-15H,5-10H2,1-4H3.
What are the key properties of 3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide?
3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide has a molecular weight of 276.45 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide is sourced from PubChem (CID 83147568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).