4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide

C25H38N4O4S2 — CID 161132732

IUPAC4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)(C)C)ccc1C#N.Cc1cc(S(=O)(=O)NC(C)(C)C)ccc1C(C)N
InChIInChI=1S/C13H22N2O2S.C12H16N2O2S/c1-9-8-11(6-7-12(9)10(2)14)18(16,17)15-13(3,4)5;1-9-7-11(6-5-10(9)8-13)17(15,16)14-12(2,3)4/h6-8,10,15H,14H2,1-5H3;5-7,14H,1-4H3
InChIKeyUMKDJQWLARPFFE-UHFFFAOYSA-N
MW522.74 g/mol
LogP4.04
Rot. Bonds5

About 4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide

4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide (PubChem CID 161132732) has the molecular formula C25H38N4O4S2 and a molecular weight of 522.74 g/mol. Its IUPAC name is 4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide
PubChem CID161132732
Molecular FormulaC25H38N4O4S2
Molecular Weight522.74 g/mol
Exact Mass522.23
IUPAC Name4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)(C)C)ccc1C#N.Cc1cc(S(=O)(=O)NC(C)(C)C)ccc1C(C)N
InChIInChI=1S/C13H22N2O2S.C12H16N2O2S/c1-9-8-11(6-7-12(9)10(2)14)18(16,17)15-13(3,4)5;1-9-7-11(6-5-10(9)8-13)17(15,16)14-12(2,3)4/h6-8,10,15H,14H2,1-5H3;5-7,14H,1-4H3
InChIKeyUMKDJQWLARPFFE-UHFFFAOYSA-N
XLogP4.04
TPSA142.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide with MolForge

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Related Compounds

2-[(4-cyano-3-methylphenyl)sulfonylamino]-2-methylpropanamide
CID 106833125
4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
CID 106919854
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
CID 60822555
4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide
CID 106833407
1-(2-methyl-4-methylsulfonylphenyl)ethanamine
CID 117304474
ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate
CID 106833128
N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide
CID 106920558
4-(1-aminoethyl)-N-tert-butylbenzenesulfonamide
CID 43102631
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
CID 106833366
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide?
The IUPAC name of 4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide (CID 161132732) is 4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide?
The canonical SMILES for 4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)(C)C)ccc1C#N.Cc1cc(S(=O)(=O)NC(C)(C)C)ccc1C(C)N.
What is the InChIKey of 4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide?
The InChIKey is UMKDJQWLARPFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S.C12H16N2O2S/c1-9-8-11(6-7-12(9)10(2)14)18(16,17)15-13(3,4)5;1-9-7-11(6-5-10(9)8-13)17(15,16)14-12(2,3)4/h6-8,10,15H,14H2,1-5H3;5-7,14H,1-4H3.
What are the key properties of 4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide?
4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide has a molecular weight of 522.74 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide is sourced from PubChem (CID 161132732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).