1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine

C24H44N2O2S — CID 4158767

IUPAC1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
SMILESCCCCCCCCCCCCCCCCN(C)c1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C24H44N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26(2)24-19-18-22(21-23(24)25)29(3,27)28/h18-19,21H,4-17,20,25H2,1-3H3
InChIKeyMQPMBFVDKKMVIS-UHFFFAOYSA-N
MW424.70 g/mol
LogP6.59
Rot. Bonds17

About 1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine

1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 4158767) has the molecular formula C24H44N2O2S and a molecular weight of 424.70 g/mol. Its IUPAC name is 1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
PubChem CID4158767
Molecular FormulaC24H44N2O2S
Molecular Weight424.70 g/mol
Exact Mass424.31
IUPAC Name1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
SMILESCCCCCCCCCCCCCCCCN(C)c1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C24H44N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26(2)24-19-18-22(21-23(24)25)29(3,27)28/h18-19,21H,4-17,20,25H2,1-3H3
InChIKeyMQPMBFVDKKMVIS-UHFFFAOYSA-N
XLogP6.59
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine (CID 4158767) is 1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine is CCCCCCCCCCCCCCCCN(C)c1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is MQPMBFVDKKMVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26(2)24-19-18-22(21-23(24)25)29(3,27)28/h18-19,21H,4-17,20,25H2,1-3H3.
What are the key properties of 1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine?
1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 424.70 g/mol, XLogP of 6.59, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-hexadecyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 4158767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).