4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide

C22H31N3O4S2 — CID 177252540

IUPAC4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide
SMILESCN(c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C1(C)CCCCC1
InChIInChI=1S/C22H31N3O4S2/c1-22(16-8-5-9-17-22)25(4)21-11-7-6-10-20(21)23-30(26,27)18-12-14-19(15-13-18)31(28,29)24(2)3/h6-7,10-15,23H,5,8-9,16-17H2,1-4H3
InChIKeyLPKIAAAMUQNJTE-UHFFFAOYSA-N
MW465.64 g/mol
LogP3.90
Rot. Bonds7

About 4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide

4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide (PubChem CID 177252540) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide
PubChem CID177252540
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC Name4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide
SMILESCN(c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C1(C)CCCCC1
InChIInChI=1S/C22H31N3O4S2/c1-22(16-8-5-9-17-22)25(4)21-11-7-6-10-20(21)23-30(26,27)18-12-14-19(15-13-18)31(28,29)24(2)3/h6-7,10-15,23H,5,8-9,16-17H2,1-4H3
InChIKeyLPKIAAAMUQNJTE-UHFFFAOYSA-N
XLogP3.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide (CID 177252540) is 4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide is CN(c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C1(C)CCCCC1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide?
The InChIKey is LPKIAAAMUQNJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-22(16-8-5-9-17-22)25(4)21-11-7-6-10-20(21)23-30(26,27)18-12-14-19(15-13-18)31(28,29)24(2)3/h6-7,10-15,23H,5,8-9,16-17H2,1-4H3.
What are the key properties of 4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide?
4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide has a molecular weight of 465.64 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 177252540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).