(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine

C19H29NO5S2 — CID 46306871

IUPAC(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)cc1
InChIInChI=1S/C19H29NO5S2/c1-19(2,3)14-6-8-16(9-7-14)27(23,24)18-13-26(21,22)12-17(18)20-11-15-5-4-10-25-15/h6-9,15,17-18,20H,4-5,10-13H2,1-3H3/t15?,17-,18-/m0/s1
InChIKeySRIRHPKYNXGOSZ-BEEDKBRMSA-N
MW415.58 g/mol
LogP1.69
Rot. Bonds5

About (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine

(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine (PubChem CID 46306871) has the molecular formula C19H29NO5S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
PubChem CID46306871
Molecular FormulaC19H29NO5S2
Molecular Weight415.58 g/mol
Exact Mass415.15
IUPAC Name(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)cc1
InChIInChI=1S/C19H29NO5S2/c1-19(2,3)14-6-8-16(9-7-14)27(23,24)18-13-26(21,22)12-17(18)20-11-15-5-4-10-25-15/h6-9,15,17-18,20H,4-5,10-13H2,1-3H3/t15?,17-,18-/m0/s1
InChIKeySRIRHPKYNXGOSZ-BEEDKBRMSA-N
XLogP1.69
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
CID 46306860
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
(3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 51834994
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 25041317
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124655077
4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1101251
4-N-(4-tert-butylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045641
2-(4-tert-butylphenyl)-2-(oxolan-2-ylmethylamino)propan-1-ol
CID 61050759
(2R)-2-(4-tert-butylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 1301403
1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropane-1-carboxamide
CID 92880218
N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006028

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine (CID 46306871) is (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine is CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)cc1.
What is the InChIKey of (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The InChIKey is SRIRHPKYNXGOSZ-BEEDKBRMSA-N. The full InChI is InChI=1S/C19H29NO5S2/c1-19(2,3)14-6-8-16(9-7-14)27(23,24)18-13-26(21,22)12-17(18)20-11-15-5-4-10-25-15/h6-9,15,17-18,20H,4-5,10-13H2,1-3H3/t15?,17-,18-/m0/s1.
What are the key properties of (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine has a molecular weight of 415.58 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 46306871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).