3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide

C13H29NO3S — CID 107871668

IUPAC3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide
SMILESCC(C)CCN(CCC(C)C)S(=O)(=O)CCCO
InChIInChI=1S/C13H29NO3S/c1-12(2)6-8-14(9-7-13(3)4)18(16,17)11-5-10-15/h12-13,15H,5-11H2,1-4H3
InChIKeyYKTXWSLDAUUYDY-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.09
Rot. Bonds10

About 3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide

3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide (PubChem CID 107871668) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide
PubChem CID107871668
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide
SMILESCC(C)CCN(CCC(C)C)S(=O)(=O)CCCO
InChIInChI=1S/C13H29NO3S/c1-12(2)6-8-14(9-7-13(3)4)18(16,17)11-5-10-15/h12-13,15H,5-11H2,1-4H3
InChIKeyYKTXWSLDAUUYDY-UHFFFAOYSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[bis(3-methylbutyl)sulfamoyl]acetic acid
CID 60950660
3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326460
N,N-bis(2-hydroxyethyl)-3-methylsulfonylpropane-1-sulfonamide
CID 59747346
N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide
CID 107483761
3-[3-hydroxypropyl(3-methylbutyl)amino]propan-1-ol
CID 139910076
3-methyl-1-[3-methylbutyl(sulfamoyl)amino]butane
CID 52565324
2-[3-methylbutyl(2-methylsulfonylethyl)amino]ethanol
CID 174108432
N-(2-cyanoethyl)-2-hydroxy-N-(2-methylpropyl)ethanesulfonamide
CID 79589740
N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide
CID 63856983
N-[3-(diethylamino)propyl]-N-ethyl-4-hydroxybutane-1-sulfonamide
CID 102998518
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107480963
2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid
CID 63858018

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide?
The IUPAC name of 3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide (CID 107871668) is 3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide.
What is the SMILES notation for 3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide?
The canonical SMILES for 3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide is CC(C)CCN(CCC(C)C)S(=O)(=O)CCCO.
What is the InChIKey of 3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide?
The InChIKey is YKTXWSLDAUUYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-12(2)6-8-14(9-7-13(3)4)18(16,17)11-5-10-15/h12-13,15H,5-11H2,1-4H3.
What are the key properties of 3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide?
3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide has a molecular weight of 279.45 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide is sourced from PubChem (CID 107871668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).