(3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole

C19H20ClNO2S — CID 102510483

IUPAC(3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC(CCl)[C@H]3c4ccccc4C[C@H]32)cc1
InChIInChI=1S/C19H20ClNO2S/c1-13-6-8-16(9-7-13)24(22,23)21-12-15(11-20)19-17-5-3-2-4-14(17)10-18(19)21/h2-9,15,18-19H,10-12H2,1H3/t15?,18-,19+/m1/s1
InChIKeyPOPGHSQCXMJUCR-FWZRCDJUSA-N
MW361.89 g/mol
LogP3.56
Rot. Bonds3

About (3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole

(3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole (PubChem CID 102510483) has the molecular formula C19H20ClNO2S and a molecular weight of 361.89 g/mol. Its IUPAC name is (3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole.

Molecular Properties

Compound Name(3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole
PubChem CID102510483
Molecular FormulaC19H20ClNO2S
Molecular Weight361.89 g/mol
Exact Mass361.09
IUPAC Name(3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC(CCl)[C@H]3c4ccccc4C[C@H]32)cc1
InChIInChI=1S/C19H20ClNO2S/c1-13-6-8-16(9-7-13)24(22,23)21-12-15(11-20)19-17-5-3-2-4-14(17)10-18(19)21/h2-9,15,18-19H,10-12H2,1H3/t15?,18-,19+/m1/s1
InChIKeyPOPGHSQCXMJUCR-FWZRCDJUSA-N
XLogP3.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.89
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene
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(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
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3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole?
The IUPAC name of (3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole (CID 102510483) is (3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole.
What is the SMILES notation for (3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole?
The canonical SMILES for (3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole is Cc1ccc(S(=O)(=O)N2CC(CCl)[C@H]3c4ccccc4C[C@H]32)cc1.
What is the InChIKey of (3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole?
The InChIKey is POPGHSQCXMJUCR-FWZRCDJUSA-N. The full InChI is InChI=1S/C19H20ClNO2S/c1-13-6-8-16(9-7-13)24(22,23)21-12-15(11-20)19-17-5-3-2-4-14(17)10-18(19)21/h2-9,15,18-19H,10-12H2,1H3/t15?,18-,19+/m1/s1.
What are the key properties of (3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole?
(3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole has a molecular weight of 361.89 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-(chloromethyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole is sourced from PubChem (CID 102510483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).