(1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide

C20H29NO4S — CID 129324486

IUPAC(1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCCS(=O)(=O)C[C@H](C)N(C)C(=O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12
InChIInChI=1S/C20H29NO4S/c1-6-26(23,24)12-14(2)21(5)18(22)16-11-20(16)13-19(3,4)25-17-10-8-7-9-15(17)20/h7-10,14,16H,6,11-13H2,1-5H3/t14-,16+,20-/m0/s1
InChIKeyNPHRZOKNKKOMMX-NBQZKYEYSA-N
MW379.52 g/mol
LogP2.79
Rot. Bonds5

About (1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide

(1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide (PubChem CID 129324486) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is (1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide
PubChem CID129324486
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name(1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCCS(=O)(=O)C[C@H](C)N(C)C(=O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12
InChIInChI=1S/C20H29NO4S/c1-6-26(23,24)12-14(2)21(5)18(22)16-11-20(16)13-19(3,4)25-17-10-8-7-9-15(17)20/h7-10,14,16H,6,11-13H2,1-5H3/t14-,16+,20-/m0/s1
InChIKeyNPHRZOKNKKOMMX-NBQZKYEYSA-N
XLogP2.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide (CID 129324486) is (1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide is CCS(=O)(=O)C[C@H](C)N(C)C(=O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12.
What is the InChIKey of (1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide?
The InChIKey is NPHRZOKNKKOMMX-NBQZKYEYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-6-26(23,24)12-14(2)21(5)18(22)16-11-20(16)13-19(3,4)25-17-10-8-7-9-15(17)20/h7-10,14,16H,6,11-13H2,1-5H3/t14-,16+,20-/m0/s1.
What are the key properties of (1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide?
(1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide has a molecular weight of 379.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 129324486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).