4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide

C19H29NO3S — CID 7259553

IUPAC4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1ccc(C(C)(C)C)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H29NO3S/c1-14(2)12-20(17-10-11-24(22,23)13-17)18(21)15-6-8-16(9-7-15)19(3,4)5/h6-9,14,17H,10-13H2,1-5H3/t17-/m0/s1
InChIKeyHNLQJQYCBWYAPA-KRWDZBQOSA-N
MW351.51 g/mol
LogP3.27
Rot. Bonds4

About 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide

4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide (PubChem CID 7259553) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide
PubChem CID7259553
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1ccc(C(C)(C)C)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H29NO3S/c1-14(2)12-20(17-10-11-24(22,23)13-17)18(21)15-6-8-16(9-7-15)19(3,4)5/h6-9,14,17H,10-13H2,1-5H3/t17-/m0/s1
InChIKeyHNLQJQYCBWYAPA-KRWDZBQOSA-N
XLogP3.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide (CID 7259553) is 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide is CC(C)CN(C(=O)c1ccc(C(C)(C)C)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide?
The InChIKey is HNLQJQYCBWYAPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-14(2)12-20(17-10-11-24(22,23)13-17)18(21)15-6-8-16(9-7-15)19(3,4)5/h6-9,14,17H,10-13H2,1-5H3/t17-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide?
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 351.51 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 7259553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).