(2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol

C20H33NO4S — CID 73055034

IUPAC(2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol
SMILESCC(C)CC[C@H](O)[C@@H](C)COCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H33NO4S/c1-16(2)6-11-20(22)17(3)14-25-15-18-7-9-19(10-8-18)26(23,24)21-12-4-5-13-21/h7-10,16-17,20,22H,4-6,11-15H2,1-3H3/t17-,20-/m0/s1
InChIKeyMSSGDNOJSYNXEW-PXNSSMCTSA-N
MW383.55 g/mol
LogP3.42
Rot. Bonds10

About (2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol

(2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol (PubChem CID 73055034) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is (2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol.

Molecular Properties

Compound Name(2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol
PubChem CID73055034
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Name(2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol
SMILESCC(C)CC[C@H](O)[C@@H](C)COCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H33NO4S/c1-16(2)6-11-20(22)17(3)14-25-15-18-7-9-19(10-8-18)26(23,24)21-12-4-5-13-21/h7-10,16-17,20,22H,4-6,11-15H2,1-3H3/t17-,20-/m0/s1
InChIKeyMSSGDNOJSYNXEW-PXNSSMCTSA-N
XLogP3.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol?
The IUPAC name of (2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol (CID 73055034) is (2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol.
What is the SMILES notation for (2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol?
The canonical SMILES for (2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol is CC(C)CC[C@H](O)[C@@H](C)COCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol?
The InChIKey is MSSGDNOJSYNXEW-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-16(2)6-11-20(22)17(3)14-25-15-18-7-9-19(10-8-18)26(23,24)21-12-4-5-13-21/h7-10,16-17,20,22H,4-6,11-15H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of (2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol?
(2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol has a molecular weight of 383.55 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,6-dimethyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methoxy]heptan-3-ol is sourced from PubChem (CID 73055034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).