(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane

C23H37NO5S2 — CID 160769819

IUPAC(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane
SMILESCC(C)C[C@@H](C(=O)N[C@@]1(C)C(=O)CO[C@@H]1C)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1.S
InChIInChI=1S/C23H35NO5S.H2S/c1-15(2)12-19(21(26)24-23(7)16(3)29-13-20(23)25)30(27,28)14-17-8-10-18(11-9-17)22(4,5)6;/h8-11,15-16,19H,12-14H2,1-7H3,(H,24,26);1H2/t16-,19+,23-;/m1./s1
InChIKeyRZDXBONTLGZCFR-NSMMPDDKSA-N
MW471.69 g/mol
LogP3.29
Rot. Bonds7

About (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane

(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane (PubChem CID 160769819) has the molecular formula C23H37NO5S2 and a molecular weight of 471.69 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane
PubChem CID160769819
Molecular FormulaC23H37NO5S2
Molecular Weight471.69 g/mol
Exact Mass471.21
IUPAC Name(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane
SMILESCC(C)C[C@@H](C(=O)N[C@@]1(C)C(=O)CO[C@@H]1C)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1.S
InChIInChI=1S/C23H35NO5S.H2S/c1-15(2)12-19(21(26)24-23(7)16(3)29-13-20(23)25)30(27,28)14-17-8-10-18(11-9-17)22(4,5)6;/h8-11,15-16,19H,12-14H2,1-7H3,(H,24,26);1H2/t16-,19+,23-;/m1./s1
InChIKeyRZDXBONTLGZCFR-NSMMPDDKSA-N
XLogP3.29
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide
CID 90789755
4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 10182535
N-[(2R)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]thiophene-3-carboxamide
CID 10155000
N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-3-phenylpyrrole-1-carboxamide
CID 90833925
N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide
CID 91034750
[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl] furan-3-carboxylate
CID 139995995
4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
CID 58639953
3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64914537
(2R)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 39991942
1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene
CID 78876856
2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144991
(2S)-N-[(2S,3S)-2-acetyloxolan-3-yl]-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylpentanamide
CID 67698886

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane (CID 160769819) is (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane is CC(C)C[C@@H](C(=O)N[C@@]1(C)C(=O)CO[C@@H]1C)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1.S.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane?
The InChIKey is RZDXBONTLGZCFR-NSMMPDDKSA-N. The full InChI is InChI=1S/C23H35NO5S.H2S/c1-15(2)12-19(21(26)24-23(7)16(3)29-13-20(23)25)30(27,28)14-17-8-10-18(11-9-17)22(4,5)6;/h8-11,15-16,19H,12-14H2,1-7H3,(H,24,26);1H2/t16-,19+,23-;/m1./s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane?
(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane has a molecular weight of 471.69 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane is sourced from PubChem (CID 160769819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).