N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride

C25H39ClN2O3S — CID 44667844

IUPACN-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N(CC(O)CN(CC(C)C)CC(C)C)c2cccc(C)c2)cc1.Cl
InChIInChI=1S/C25H38N2O3S.ClH/c1-19(2)15-26(16-20(3)4)17-24(28)18-27(23-9-7-8-22(6)14-23)31(29,30)25-12-10-21(5)11-13-25;/h7-14,19-20,24,28H,15-18H2,1-6H3;1H
InChIKeyRPEYPPTXXIXRJA-UHFFFAOYSA-N
MW483.12 g/mol
LogP4.90
Rot. Bonds11

About N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride

N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride (PubChem CID 44667844) has the molecular formula C25H39ClN2O3S and a molecular weight of 483.12 g/mol. Its IUPAC name is N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride
PubChem CID44667844
Molecular FormulaC25H39ClN2O3S
Molecular Weight483.12 g/mol
Exact Mass482.24
IUPAC NameN-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N(CC(O)CN(CC(C)C)CC(C)C)c2cccc(C)c2)cc1.Cl
InChIInChI=1S/C25H38N2O3S.ClH/c1-19(2)15-26(16-20(3)4)17-24(28)18-27(23-9-7-8-22(6)14-23)31(29,30)25-12-10-21(5)11-13-25;/h7-14,19-20,24,28H,15-18H2,1-6H3;1H
InChIKeyRPEYPPTXXIXRJA-UHFFFAOYSA-N
XLogP4.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.12
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium
CID 4030451
N-[3-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3410388
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 2884140
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
4-methyl-N-(2-methylpropyl)benzenesulfonohydrazide
CID 174431578
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 126148873
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28635768
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 30396613
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(2R)-2-phenylpropyl]acetamide
CID 125057166
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43901799
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-phenylbenzenesulfonamide
CID 3451825

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride (CID 44667844) is N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)N(CC(O)CN(CC(C)C)CC(C)C)c2cccc(C)c2)cc1.Cl.
What is the InChIKey of N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride?
The InChIKey is RPEYPPTXXIXRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3S.ClH/c1-19(2)15-26(16-20(3)4)17-24(28)18-27(23-9-7-8-22(6)14-23)31(29,30)25-12-10-21(5)11-13-25;/h7-14,19-20,24,28H,15-18H2,1-6H3;1H.
What are the key properties of N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride?
N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride has a molecular weight of 483.12 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 44667844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).