[(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate

C22H28ClN3O5S — CID 86618731

IUPAC[(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCC1(C)C[C@H](Nc2cc(O[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)ccn2)c2ccc(Cl)cc21
InChIInChI=1S/C22H28ClN3O5S/c1-22(2)11-19(17-4-3-14(23)8-18(17)22)26-21-10-15(5-6-25-21)31-16-7-13(20(27)9-16)12-30-32(24,28)29/h3-6,8,10,13,16,19-20,27H,7,9,11-12H2,1-2H3,(H,25,26)(H2,24,28,29)/t13-,16+,19-,20-/m0/s1
InChIKeyNLVWAWPOFPZCID-MVHCQYFOSA-N
MW482.00 g/mol
LogP3.31
Rot. Bonds7

About [(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate

[(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 86618731) has the molecular formula C22H28ClN3O5S and a molecular weight of 482.00 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID86618731
Molecular FormulaC22H28ClN3O5S
Molecular Weight482.00 g/mol
Exact Mass481.14
IUPAC Name[(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCC1(C)C[C@H](Nc2cc(O[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)ccn2)c2ccc(Cl)cc21
InChIInChI=1S/C22H28ClN3O5S/c1-22(2)11-19(17-4-3-14(23)8-18(17)22)26-21-10-15(5-6-25-21)31-16-7-13(20(27)9-16)12-30-32(24,28)29/h3-6,8,10,13,16,19-20,27H,7,9,11-12H2,1-2H3,(H,25,26)(H2,24,28,29)/t13-,16+,19-,20-/m0/s1
InChIKeyNLVWAWPOFPZCID-MVHCQYFOSA-N
XLogP3.31
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate (CID 86618731) is [(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate is CC1(C)C[C@H](Nc2cc(O[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)ccn2)c2ccc(Cl)cc21.
What is the InChIKey of [(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is NLVWAWPOFPZCID-MVHCQYFOSA-N. The full InChI is InChI=1S/C22H28ClN3O5S/c1-22(2)11-19(17-4-3-14(23)8-18(17)22)26-21-10-15(5-6-25-21)31-16-7-13(20(27)9-16)12-30-32(24,28)29/h3-6,8,10,13,16,19-20,27H,7,9,11-12H2,1-2H3,(H,25,26)(H2,24,28,29)/t13-,16+,19-,20-/m0/s1.
What are the key properties of [(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 482.00 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[[2-[[(1S)-5-chloro-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-4-pyridinyl]oxy]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 86618731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).