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

C22H26N2O5S2 — CID 51829697

IUPAC(3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCc2c[nH]c3ccccc23)cc1C
InChIInChI=1S/C22H26N2O5S2/c1-15-11-17(7-8-21(15)29-2)31(27,28)22-14-30(25,26)13-20(22)23-10-9-16-12-24-19-6-4-3-5-18(16)19/h3-8,11-12,20,22-24H,9-10,13-14H2,1-2H3/t20-,22-/m1/s1
InChIKeyPPCHMKCHKYFAOI-IFMALSPDSA-N
MW462.59 g/mol
LogP2.26
Rot. Bonds7

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

(3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 51829697) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is (3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID51829697
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Name(3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCc2c[nH]c3ccccc23)cc1C
InChIInChI=1S/C22H26N2O5S2/c1-15-11-17(7-8-21(15)29-2)31(27,28)22-14-30(25,26)13-20(22)23-10-9-16-12-24-19-6-4-3-5-18(16)19/h3-8,11-12,20,22-24H,9-10,13-14H2,1-2H3/t20-,22-/m1/s1
InChIKeyPPCHMKCHKYFAOI-IFMALSPDSA-N
XLogP2.26
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 51834994
cis-(1R,2S)-N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfonylcyclohexan-1-amine
CID 97235647
(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775547
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897886
(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775649
4-chloro-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 113083568
(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 124655591
N-[2-(1H-indol-3-yl)ethyl]-2-methoxy-5-methylbenzamide
CID 17433152
N-[2-(1H-indol-3-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 35539650
(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775362
N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide
CID 39775465
2-(1H-indol-3-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 2248968

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 51829697) is (3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCc2c[nH]c3ccccc23)cc1C.
What is the InChIKey of (3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is PPCHMKCHKYFAOI-IFMALSPDSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-15-11-17(7-8-21(15)29-2)31(27,28)22-14-30(25,26)13-20(22)23-10-9-16-12-24-19-6-4-3-5-18(16)19/h3-8,11-12,20,22-24H,9-10,13-14H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of (3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 462.59 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 51829697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).