1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea

C22H29N3O4S — CID 166511695

IUPAC1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c([C@H](C)C2CC2)cc([2H])c2c1CCC2)c1cc(C(C)(C)O)co1
InChIInChI=1S/C22H29N3O4S/c1-13(14-7-8-14)17-10-9-15-5-4-6-18(15)20(17)24-21(26)25-30(23,28)19-11-16(12-29-19)22(2,3)27/h9-14,27H,4-8H2,1-3H3,(H3,23,24,25,26,28)/t13-,30?/m1/s1/i9D
InChIKeyLMKLJNDONQOFFT-MJUNKKLESA-N
MW432.56 g/mol
LogP4.65
Rot. Bonds6

About 1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea

1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea (PubChem CID 166511695) has the molecular formula C22H29N3O4S and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea.

Molecular Properties

Compound Name1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
PubChem CID166511695
Molecular FormulaC22H29N3O4S
Molecular Weight432.56 g/mol
Exact Mass432.19
IUPAC Name1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c([C@H](C)C2CC2)cc([2H])c2c1CCC2)c1cc(C(C)(C)O)co1
InChIInChI=1S/C22H29N3O4S/c1-13(14-7-8-14)17-10-9-15-5-4-6-18(15)20(17)24-21(26)25-30(23,28)19-11-16(12-29-19)22(2,3)27/h9-14,27H,4-8H2,1-3H3,(H3,23,24,25,26,28)/t13-,30?/m1/s1/i9D
InChIKeyLMKLJNDONQOFFT-MJUNKKLESA-N
XLogP4.65
TPSA115.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea with MolForge

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Related Compounds

CID 174030809
CID 174030809
1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511673
CID 174030789
CID 174030789
1-[tert-butyl(dimethyl)silyl]-3-[5-(1-cyclopropylethyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-1-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511703
1-[[4-(bromomethyl)furan-2-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 170717815
2-(aminosulfonimidoyl)-N-[5-[(1S)-1-cyclopropylethyl]-2,3-dihydro-1H-inden-4-yl]-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-3-carboxamide
CID 167430787
1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154662170
5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid
CID 170717716
1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511662
1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea
CID 175452644
1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 156840085
1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 134247768

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?
The IUPAC name of 1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea (CID 166511695) is 1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea.
What is the SMILES notation for 1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?
The canonical SMILES for 1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c([C@H](C)C2CC2)cc([2H])c2c1CCC2)c1cc(C(C)(C)O)co1.
What is the InChIKey of 1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?
The InChIKey is LMKLJNDONQOFFT-MJUNKKLESA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-13(14-7-8-14)17-10-9-15-5-4-6-18(15)20(17)24-21(26)25-30(23,28)19-11-16(12-29-19)22(2,3)27/h9-14,27H,4-8H2,1-3H3,(H3,23,24,25,26,28)/t13-,30?/m1/s1/i9D.
What are the key properties of 1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?
1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea has a molecular weight of 432.56 g/mol, XLogP of 4.65, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea is sourced from PubChem (CID 166511695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).