(3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C17H24N2O2S — CID 97459079

IUPAC(3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CCN3S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C17H24N2O2S/c1-13-2-4-14(5-3-13)12-18-10-8-17-16(18)9-11-19(17)22(20,21)15-6-7-15/h2-5,15-17H,6-12H2,1H3/t16-,17+/m1/s1
InChIKeyXOFVQIAHDCBSQP-SJORKVTESA-N
MW320.46 g/mol
LogP2.14
Rot. Bonds4

About (3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97459079) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97459079
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CCN3S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C17H24N2O2S/c1-13-2-4-14(5-3-13)12-18-10-8-17-16(18)9-11-19(17)22(20,21)15-6-7-15/h2-5,15-17H,6-12H2,1H3/t16-,17+/m1/s1
InChIKeyXOFVQIAHDCBSQP-SJORKVTESA-N
XLogP2.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97459079) is (3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is Cc1ccc(CN2CC[C@H]3[C@H]2CCN3S(=O)(=O)C2CC2)cc1.
What is the InChIKey of (3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is XOFVQIAHDCBSQP-SJORKVTESA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-13-2-4-14(5-3-13)12-18-10-8-17-16(18)9-11-19(17)22(20,21)15-6-7-15/h2-5,15-17H,6-12H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 320.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97459079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).