4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide

C15H23NO4S — CID 3678600

IUPAC4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)N(C)CC2OCCO2)cc1
InChIInChI=1S/C15H23NO4S/c1-3-4-5-13-6-8-14(9-7-13)21(17,18)16(2)12-15-19-10-11-20-15/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyWVWFRJZRFDRQQW-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.02
Rot. Bonds7

About 4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide

4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide (PubChem CID 3678600) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide
PubChem CID3678600
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)N(C)CC2OCCO2)cc1
InChIInChI=1S/C15H23NO4S/c1-3-4-5-13-6-8-14(9-7-13)21(17,18)16(2)12-15-19-10-11-20-15/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyWVWFRJZRFDRQQW-UHFFFAOYSA-N
XLogP2.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide (CID 3678600) is 4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide is CCCCc1ccc(S(=O)(=O)N(C)CC2OCCO2)cc1.
What is the InChIKey of 4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide?
The InChIKey is WVWFRJZRFDRQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-4-5-13-6-8-14(9-7-13)21(17,18)16(2)12-15-19-10-11-20-15/h6-9,15H,3-5,10-12H2,1-2H3.
What are the key properties of 4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide?
4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 3678600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).