N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide

C16H28N2O2S — CID 61428753

IUPACN-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)CCN(C)S(=O)(=O)c1ccc(CNC(C)C)cc1
InChIInChI=1S/C16H28N2O2S/c1-13(2)10-11-18(5)21(19,20)16-8-6-15(7-9-16)12-17-14(3)4/h6-9,13-14,17H,10-12H2,1-5H3
InChIKeyHTZHYSXMHAPZLU-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.85
Rot. Bonds8

About N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide

N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide (PubChem CID 61428753) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
PubChem CID61428753
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC NameN-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)CCN(C)S(=O)(=O)c1ccc(CNC(C)C)cc1
InChIInChI=1S/C16H28N2O2S/c1-13(2)10-11-18(5)21(19,20)16-8-6-15(7-9-16)12-17-14(3)4/h6-9,13-14,17H,10-12H2,1-5H3
InChIKeyHTZHYSXMHAPZLU-UHFFFAOYSA-N
XLogP2.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060305
N,4-dimethyl-N-(3-methylbutyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 102752389
4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide
CID 61429361
3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 107091383
4-(aminomethyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43272087
N-methyl-N-(oxolan-3-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 82729653
6-amino-N-methyl-N-(3-methylbutyl)pyridine-3-sulfonamide
CID 62152603
6-(ethylamino)-N-methyl-N-(3-methylbutyl)pyridine-3-sulfonamide
CID 62151361
N-(2-hydroxypropyl)-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 55060733
N-ethyl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 60824654
3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060027
2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951203

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide (CID 61428753) is N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide is CC(C)CCN(C)S(=O)(=O)c1ccc(CNC(C)C)cc1.
What is the InChIKey of N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is HTZHYSXMHAPZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-13(2)10-11-18(5)21(19,20)16-8-6-15(7-9-16)12-17-14(3)4/h6-9,13-14,17H,10-12H2,1-5H3.
What are the key properties of N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 61428753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).