(1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide

C22H26N2O4S — CID 128991449

IUPAC(1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCC(C)c1ccc2c(c1)[C@]1(CCO2)C[C@H]1C(=O)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H26N2O4S/c1-14(2)16-6-7-20-18(11-16)22(8-9-28-20)12-19(22)21(25)24-13-15-4-3-5-17(10-15)29(23,26)27/h3-7,10-11,14,19H,8-9,12-13H2,1-2H3,(H,24,25)(H2,23,26,27)/t19-,22-/m0/s1
InChIKeyRMKUNLQMLOTWDY-UGKGYDQZSA-N
MW414.53 g/mol
LogP2.81
Rot. Bonds5

About (1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide

(1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide (PubChem CID 128991449) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
PubChem CID128991449
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCC(C)c1ccc2c(c1)[C@]1(CCO2)C[C@H]1C(=O)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H26N2O4S/c1-14(2)16-6-7-20-18(11-16)22(8-9-28-20)12-19(22)21(25)24-13-15-4-3-5-17(10-15)29(23,26)27/h3-7,10-11,14,19H,8-9,12-13H2,1-2H3,(H,24,25)(H2,23,26,27)/t19-,22-/m0/s1
InChIKeyRMKUNLQMLOTWDY-UGKGYDQZSA-N
XLogP2.81
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide (CID 128991449) is (1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide is CC(C)c1ccc2c(c1)[C@]1(CCO2)C[C@H]1C(=O)NCc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of (1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The InChIKey is RMKUNLQMLOTWDY-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-14(2)16-6-7-20-18(11-16)22(8-9-28-20)12-19(22)21(25)24-13-15-4-3-5-17(10-15)29(23,26)27/h3-7,10-11,14,19H,8-9,12-13H2,1-2H3,(H,24,25)(H2,23,26,27)/t19-,22-/m0/s1.
What are the key properties of (1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
(1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4S)-6-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 128991449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).