3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

C14H22N2O2S — CID 61116631

IUPAC3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(C)c(C)c(N)c1
InChIInChI=1S/C14H22N2O2S/c1-6-7-16(10(2)3)19(17,18)13-8-11(4)12(5)14(15)9-13/h6,8-10H,1,7,15H2,2-5H3
InChIKeyMRUGGUQBCQHBSU-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.47
Rot. Bonds5

About 3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (PubChem CID 61116631) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
PubChem CID61116631
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(C)c(C)c(N)c1
InChIInChI=1S/C14H22N2O2S/c1-6-7-16(10(2)3)19(17,18)13-8-11(4)12(5)14(15)9-13/h6,8-10H,1,7,15H2,2-5H3
InChIKeyMRUGGUQBCQHBSU-UHFFFAOYSA-N
XLogP2.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 115421355
3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114625311
3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 63322234
3-amino-4,5-dimethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587373
3-amino-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116253
2-amino-5-chloro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61115685
3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
CID 55174714
3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide
CID 29277771
3-amino-N-ethyl-4,5-dimethyl-N-propylbenzenesulfonamide
CID 43268301
2-amino-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116633
2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 106491536
3-amino-N-butan-2-yl-5-chloro-N-ethyl-4-methylbenzenesulfonamide
CID 43274192

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (CID 61116631) is 3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C)C)S(=O)(=O)c1cc(C)c(C)c(N)c1.
What is the InChIKey of 3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is MRUGGUQBCQHBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-6-7-16(10(2)3)19(17,18)13-8-11(4)12(5)14(15)9-13/h6,8-10H,1,7,15H2,2-5H3.
What are the key properties of 3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 282.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 61116631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).