N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine

C14H19NO2S — CID 170465135

IUPACN-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine
SMILESCNCCC#Cc1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C14H19NO2S/c1-12(2)18(16,17)14-9-6-8-13(11-14)7-4-5-10-15-3/h6,8-9,11-12,15H,5,10H2,1-3H3
InChIKeyNEPSXYWQSVKZRU-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.83
Rot. Bonds4

About N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine

N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine (PubChem CID 170465135) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine
PubChem CID170465135
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC NameN-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine
SMILESCNCCC#Cc1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C14H19NO2S/c1-12(2)18(16,17)14-9-6-8-13(11-14)7-4-5-10-15-3/h6,8-9,11-12,15H,5,10H2,1-3H3
InChIKeyNEPSXYWQSVKZRU-UHFFFAOYSA-N
XLogP1.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(methylamino)but-1-ynyl]benzenesulfonamide
CID 170464710
3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol
CID 169487377
9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461580
N-methyl-3-[4-(methylamino)but-1-ynyl]aniline
CID 170464030
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
2-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N-methylpropanamide
CID 61466477
3-pent-1-ynylbenzenesulfonamide
CID 166976243
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170465149
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene
CID 83926978

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine?
The IUPAC name of N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine (CID 170465135) is N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine.
What is the SMILES notation for N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine?
The canonical SMILES for N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine is CNCCC#Cc1cccc(S(=O)(=O)C(C)C)c1.
What is the InChIKey of N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine?
The InChIKey is NEPSXYWQSVKZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-12(2)18(16,17)14-9-6-8-13(11-14)7-4-5-10-15-3/h6,8-9,11-12,15H,5,10H2,1-3H3.
What are the key properties of N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine?
N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine has a molecular weight of 265.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine is sourced from PubChem (CID 170465135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).