4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide

C17H30N2O2S — CID 90764281

IUPAC4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(CCC(C)C)CCC(C)C)cc1
InChIInChI=1S/C17H30N2O2S/c1-14(2)10-12-19(13-11-15(3)4)22(20,21)17-8-6-16(18-5)7-9-17/h6-9,14-15,18H,10-13H2,1-5H3
InChIKeyYTDWDAZVTZNAAB-UHFFFAOYSA-N
MW326.51 g/mol
LogP3.81
Rot. Bonds9

About 4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide

4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide (PubChem CID 90764281) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide
PubChem CID90764281
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC Name4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(CCC(C)C)CCC(C)C)cc1
InChIInChI=1S/C17H30N2O2S/c1-14(2)10-12-19(13-11-15(3)4)22(20,21)17-8-6-16(18-5)7-9-17/h6-9,14-15,18H,10-13H2,1-5H3
InChIKeyYTDWDAZVTZNAAB-UHFFFAOYSA-N
XLogP3.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-(2-hydroxyethyl)-4-(methylamino)benzenesulfonamide
CID 60979848
N-[3-(dimethylamino)propyl]-N-ethyl-4-(methylamino)benzenesulfonamide
CID 102994804
N,N-dimethyl-4-(methylamino)benzenesulfonamide;hydrochloride
CID 86775481
N,N-dimethyl-4-(4-methylpentylamino)benzenesulfonamide
CID 54913685
4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 166402119
(2S)-N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-methylbutanamide
CID 40932274
N-methyl-4-(methylamino)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 55024925
4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060305
4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971322
4-ethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 19682262
N-ethyl-4-(methylamino)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437377
N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 61428753

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide (CID 90764281) is 4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide is CNc1ccc(S(=O)(=O)N(CCC(C)C)CCC(C)C)cc1.
What is the InChIKey of 4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide?
The InChIKey is YTDWDAZVTZNAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-14(2)10-12-19(13-11-15(3)4)22(20,21)17-8-6-16(18-5)7-9-17/h6-9,14-15,18H,10-13H2,1-5H3.
What are the key properties of 4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide?
4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide has a molecular weight of 326.51 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 90764281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).