(3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide

C17H25NO3S — CID 97319934

IUPAC(3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1ccccc1[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C17H25NO3S/c1-12-7-5-6-8-14(12)15(17(2,3)4)18-16(19)13-9-10-22(20,21)11-13/h5-8,13,15H,9-11H2,1-4H3,(H,18,19)/t13-,15-/m1/s1
InChIKeyALTJTWSGASZZOW-UKRRQHHQSA-N
MW323.46 g/mol
LogP2.63
Rot. Bonds3

About (3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 97319934) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID97319934
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1ccccc1[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C17H25NO3S/c1-12-7-5-6-8-14(12)15(17(2,3)4)18-16(19)13-9-10-22(20,21)11-13/h5-8,13,15H,9-11H2,1-4H3,(H,18,19)/t13-,15-/m1/s1
InChIKeyALTJTWSGASZZOW-UKRRQHHQSA-N
XLogP2.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide
CID 75424723
(3R)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide
CID 97319936
(3R)-N-benzhydryl-1,1-dioxothiolane-3-carboxamide
CID 26691772
(3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9069926
2-(cyclopropylmethylamino)-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]acetamide;hydrochloride
CID 119808436
(3R)-N-(1,1-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 95149760
N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18156664
N-(2,6-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110857554
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
N-[2-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64911937
(3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide
CID 39996283
ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate
CID 94645730

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide (CID 97319934) is (3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide is Cc1ccccc1[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(C)(C)C.
What is the InChIKey of (3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is ALTJTWSGASZZOW-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-12-7-5-6-8-14(12)15(17(2,3)4)18-16(19)13-9-10-22(20,21)11-13/h5-8,13,15H,9-11H2,1-4H3,(H,18,19)/t13-,15-/m1/s1.
What are the key properties of (3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 323.46 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 97319934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).