(3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine

C22H24BrNO4S2 — CID 11225977

IUPAC(3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine
SMILESC=C(Br)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24BrNO4S2/c1-15-5-9-19(10-6-15)29(25,26)18(4)22-14-24(13-21(22)17(3)23)30(27,28)20-11-7-16(2)8-12-20/h5-12,21-22H,3-4,13-14H2,1-2H3/t21-,22-/m0/s1
InChIKeySNPIWNSAHAKQHR-VXKWHMMOSA-N
MW510.48 g/mol
LogP4.44
Rot. Bonds6

About (3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine

(3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine (PubChem CID 11225977) has the molecular formula C22H24BrNO4S2 and a molecular weight of 510.48 g/mol. Its IUPAC name is (3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine
PubChem CID11225977
Molecular FormulaC22H24BrNO4S2
Molecular Weight510.48 g/mol
Exact Mass509.03
IUPAC Name(3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine
SMILESC=C(Br)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24BrNO4S2/c1-15-5-9-19(10-6-15)29(25,26)18(4)22-14-24(13-21(22)17(3)23)30(27,28)20-11-7-16(2)8-12-20/h5-12,21-22H,3-4,13-14H2,1-2H3/t21-,22-/m0/s1
InChIKeySNPIWNSAHAKQHR-VXKWHMMOSA-N
XLogP4.44
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine 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,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 11336921
(3R,4S)-3-(1-chloroethenyl)-4-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11472530
1-(1-bromoethenylsulfonyl)-4-methylbenzene
CID 13203013
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
(3R,4R)-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)piperidin-4-ol
CID 177395494
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
1-(4-methylphenyl)sulfonylethenamine
CID 57364782
2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine
CID 132565865

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine?
The IUPAC name of (3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine (CID 11225977) is (3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine.
What is the SMILES notation for (3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine?
The canonical SMILES for (3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine is C=C(Br)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine?
The InChIKey is SNPIWNSAHAKQHR-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H24BrNO4S2/c1-15-5-9-19(10-6-15)29(25,26)18(4)22-14-24(13-21(22)17(3)23)30(27,28)20-11-7-16(2)8-12-20/h5-12,21-22H,3-4,13-14H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine?
(3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine has a molecular weight of 510.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine is sourced from PubChem (CID 11225977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).