(3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine

C24H30N2O4S2 — CID 51834994

IUPAC(3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H30N2O4S2/c1-24(2,3)18-8-10-19(11-9-18)32(29,30)23-16-31(27,28)15-22(23)25-13-12-17-14-26-21-7-5-4-6-20(17)21/h4-11,14,22-23,25-26H,12-13,15-16H2,1-3H3/t22-,23-/m1/s1
InChIKeyQKVCVHLWWBFUSQ-DHIUTWEWSA-N
MW474.65 g/mol
LogP3.24
Rot. Bonds6

About (3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine

(3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 51834994) has the molecular formula C24H30N2O4S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is (3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID51834994
Molecular FormulaC24H30N2O4S2
Molecular Weight474.65 g/mol
Exact Mass474.16
IUPAC Name(3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H30N2O4S2/c1-24(2,3)18-8-10-19(11-9-18)32(29,30)23-16-31(27,28)15-22(23)25-13-12-17-14-26-21-7-5-4-6-20(17)21/h4-11,14,22-23,25-26H,12-13,15-16H2,1-3H3/t22-,23-/m1/s1
InChIKeyQKVCVHLWWBFUSQ-DHIUTWEWSA-N
XLogP3.24
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 51829697
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 39774655
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897886
cis-(1R,2S)-N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfonylcyclohexan-1-amine
CID 97235647
(3S,4R)-4-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 21006757
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124655077
(3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 20897734
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
(3S,4R)-4-(4-ethoxyphenyl)sulfonyl-N-[2-(4-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 20898104
N-[2-(1H-indol-3-yl)ethyl]cyclopropanesulfonamide
CID 113250435
(1R,2R,4S)-N-[2-(1H-indol-3-yl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 11904832
4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
CID 22695486

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine (CID 51834994) is (3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine is CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of (3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is QKVCVHLWWBFUSQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H30N2O4S2/c1-24(2,3)18-8-10-19(11-9-18)32(29,30)23-16-31(27,28)15-22(23)25-13-12-17-14-26-21-7-5-4-6-20(17)21/h4-11,14,22-23,25-26H,12-13,15-16H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of (3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine?
(3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 474.65 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 51834994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).