(3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol

C18H21ClN2O3S — CID 133128363

IUPAC(3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol
SMILESCN(Cc1ccccc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C18H21ClN2O3S/c1-20(11-14-7-5-6-10-16(14)19)17-12-21(13-18(17)22)25(23,24)15-8-3-2-4-9-15/h2-10,17-18,22H,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyMHRSGKQMHUDLQV-QZTJIDSGSA-N
MW380.90 g/mol
LogP2.21
Rot. Bonds5

About (3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol

(3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol (PubChem CID 133128363) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is (3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol
PubChem CID133128363
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name(3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol
SMILESCN(Cc1ccccc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C18H21ClN2O3S/c1-20(11-14-7-5-6-10-16(14)19)17-12-21(13-18(17)22)25(23,24)15-8-3-2-4-9-15/h2-10,17-18,22H,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyMHRSGKQMHUDLQV-QZTJIDSGSA-N
XLogP2.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol (CID 133128363) is (3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol is CN(Cc1ccccc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1O.
What is the InChIKey of (3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol?
The InChIKey is MHRSGKQMHUDLQV-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-20(11-14-7-5-6-10-16(14)19)17-12-21(13-18(17)22)25(23,24)15-8-3-2-4-9-15/h2-10,17-18,22H,11-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol?
(3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol has a molecular weight of 380.90 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol is sourced from PubChem (CID 133128363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).