(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide

C16H23NO4S — CID 41141595

IUPAC(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)12-5-6-14(21-4)13(9-12)17-15(18)11-7-8-22(19,20)10-11/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyPWXNDYYRLZFOEJ-NSHDSACASA-N
MW325.43 g/mol
LogP2.37
Rot. Bonds3

About (3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide

(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 41141595) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID41141595
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)12-5-6-14(21-4)13(9-12)17-15(18)11-7-8-22(19,20)10-11/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyPWXNDYYRLZFOEJ-NSHDSACASA-N
XLogP2.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 26201209
methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate
CID 16566473
cis-(1S,2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 7028753
(3S)-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1,1-dioxothiolane-3-carboxamide
CID 9083679
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411151
(1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 50938310
N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110858481
N-(5-tert-butyl-2-methoxyphenyl)-4-methylpyrrolidine-3-carboxamide
CID 63716109
(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9085274
N-(5-tert-butyl-2-methoxyphenyl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 7935911
N-(5-tert-butyl-2-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 7579593
(1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98115642

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide (CID 41141595) is (3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide is COc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is PWXNDYYRLZFOEJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2,3)12-5-6-14(21-4)13(9-12)17-15(18)11-7-8-22(19,20)10-11/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide?
(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 325.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 41141595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).