1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine

C21H24N2O4S2 — CID 101444934

IUPAC1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
SMILESCc1ccc(S(=O)(=O)N2CCCC3=C2CCN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O4S2/c1-16-5-9-18(10-6-16)28(24,25)22-14-3-4-20-21(22)13-15-23(20)29(26,27)19-11-7-17(2)8-12-19/h5-12H,3-4,13-15H2,1-2H3
InChIKeyKLTDEQMBKKKMHR-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.39
Rot. Bonds4

About 1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine

1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine (PubChem CID 101444934) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
PubChem CID101444934
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
SMILESCc1ccc(S(=O)(=O)N2CCCC3=C2CCN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O4S2/c1-16-5-9-18(10-6-16)28(24,25)22-14-3-4-20-21(22)13-15-23(20)29(26,27)19-11-7-17(2)8-12-19/h5-12H,3-4,13-15H2,1-2H3
InChIKeyKLTDEQMBKKKMHR-UHFFFAOYSA-N
XLogP3.39
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine (CID 101444934) is 1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine is Cc1ccc(S(=O)(=O)N2CCCC3=C2CCN3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine?
The InChIKey is KLTDEQMBKKKMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-16-5-9-18(10-6-16)28(24,25)22-14-3-4-20-21(22)13-15-23(20)29(26,27)19-11-7-17(2)8-12-19/h5-12H,3-4,13-15H2,1-2H3.
What are the key properties of 1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine?
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine has a molecular weight of 432.57 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 101444934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).