4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide

C18H22Cl2N2O2S — CID 59768464

IUPAC4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
SMILESCC(C)(C)NCc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H22Cl2N2O2S/c1-18(2,3)21-11-13-4-8-16(9-5-13)25(23,24)22-12-14-6-7-15(19)10-17(14)20/h4-10,21-22H,11-12H2,1-3H3
InChIKeyLQYXHTUYDGKZGR-UHFFFAOYSA-N
MW401.36 g/mol
LogP4.36
Rot. Bonds6

About 4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide

4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide (PubChem CID 59768464) has the molecular formula C18H22Cl2N2O2S and a molecular weight of 401.36 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
PubChem CID59768464
Molecular FormulaC18H22Cl2N2O2S
Molecular Weight401.36 g/mol
Exact Mass400.08
IUPAC Name4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
SMILESCC(C)(C)NCc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H22Cl2N2O2S/c1-18(2,3)21-11-13-4-8-16(9-5-13)25(23,24)22-12-14-6-7-15(19)10-17(14)20/h4-10,21-22H,11-12H2,1-3H3
InChIKeyLQYXHTUYDGKZGR-UHFFFAOYSA-N
XLogP4.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 9150223
4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide
CID 59768398
N-[(2,4-dichlorophenyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 19680727
N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide
CID 1260783
N-[(2,4-dichlorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3369728
ethyl N-[4-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]carbamate
CID 4665186
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 18131225
N-[(4-chlorophenyl)methyl]-4-iodobenzenesulfonamide
CID 5000374
4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 2492101
N-[(2-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 3835603
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3338012
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide (CID 59768464) is 4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide is CC(C)(C)NCc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide?
The InChIKey is LQYXHTUYDGKZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O2S/c1-18(2,3)21-11-13-4-8-16(9-5-13)25(23,24)22-12-14-6-7-15(19)10-17(14)20/h4-10,21-22H,11-12H2,1-3H3.
What are the key properties of 4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide?
4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide has a molecular weight of 401.36 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 59768464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).