N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline

C14H19NO2S — CID 82368797

IUPACN,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline
SMILESC#CCS(=O)(=O)c1ccc(N(CC)CC)cc1C
InChIInChI=1S/C14H19NO2S/c1-5-10-18(16,17)14-9-8-13(11-12(14)4)15(6-2)7-3/h1,8-9,11H,6-7,10H2,2-4H3
InChIKeyXCYHIGRPHQYPIC-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.25
Rot. Bonds5

About N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline

N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline (PubChem CID 82368797) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline.

Molecular Properties

Compound NameN,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline
PubChem CID82368797
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC NameN,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline
SMILESC#CCS(=O)(=O)c1ccc(N(CC)CC)cc1C
InChIInChI=1S/C14H19NO2S/c1-5-10-18(16,17)14-9-8-13(11-12(14)4)15(6-2)7-3/h1,8-9,11H,6-7,10H2,2-4H3
InChIKeyXCYHIGRPHQYPIC-UHFFFAOYSA-N
XLogP2.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene
CID 82368776
2-amino-4-(diethylamino)benzenesulfonamide
CID 79460140
1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831943
N-[4-(diethylamino)-2-methylphenyl]-4-methoxy-2-methylbenzenesulfonamide
CID 113098997
[4-(diethylamino)-2-methylphenyl]iminoazanium
CID 4185821
1-ethyl-2-prop-2-ynylsulfonylbenzene
CID 82368760
4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline
CID 91746010
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575
1-methyl-3-prop-2-ynylsulfonylbenzene
CID 82368810
4-chloro-N-[4-(diethylamino)phenyl]-2,5-dimethylbenzenesulfonamide
CID 3810600
4-N,4-N-diethyl-1-N-(2-ethylsulfonylethyl)benzene-1,4-diamine
CID 55158057
4-tert-butyl-N-[4-(diethylamino)-2-methylphenyl]benzenesulfonamide
CID 1020031

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline?
The IUPAC name of N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline (CID 82368797) is N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline.
What is the SMILES notation for N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline?
The canonical SMILES for N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline is C#CCS(=O)(=O)c1ccc(N(CC)CC)cc1C.
What is the InChIKey of N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline?
The InChIKey is XCYHIGRPHQYPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-5-10-18(16,17)14-9-8-13(11-12(14)4)15(6-2)7-3/h1,8-9,11H,6-7,10H2,2-4H3.
What are the key properties of N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline?
N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline has a molecular weight of 265.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline is sourced from PubChem (CID 82368797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).