1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C22H27N3O5S — CID 156782087

IUPAC1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESCc1ccc(C2CC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(NC[C@H](C)O)n3)CC2)c1
InChIInChI=1S/C22H27N3O5S/c1-14-6-9-17(16-7-8-16)18(12-14)30-22(10-11-22)21(27)25-31(28,29)20-5-3-4-19(24-20)23-13-15(2)26/h3-6,9,12,15-16,26H,7-8,10-11,13H2,1-2H3,(H,23,24)(H,25,27)/t15-/m0/s1
InChIKeyJWPNKZJTIFZMJG-HNNXBMFYSA-N
MW445.54 g/mol
LogP2.48
Rot. Bonds9

About 1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156782087) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID156782087
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESCc1ccc(C2CC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(NC[C@H](C)O)n3)CC2)c1
InChIInChI=1S/C22H27N3O5S/c1-14-6-9-17(16-7-8-16)18(12-14)30-22(10-11-22)21(27)25-31(28,29)20-5-3-4-19(24-20)23-13-15(2)26/h3-6,9,12,15-16,26H,7-8,10-11,13H2,1-2H3,(H,23,24)(H,25,27)/t15-/m0/s1
InChIKeyJWPNKZJTIFZMJG-HNNXBMFYSA-N
XLogP2.48
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156782087) is 1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is Cc1ccc(C2CC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(NC[C@H](C)O)n3)CC2)c1.
What is the InChIKey of 1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is JWPNKZJTIFZMJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-14-6-9-17(16-7-8-16)18(12-14)30-22(10-11-22)21(27)25-31(28,29)20-5-3-4-19(24-20)23-13-15(2)26/h3-6,9,12,15-16,26H,7-8,10-11,13H2,1-2H3,(H,23,24)(H,25,27)/t15-/m0/s1.
What are the key properties of 1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-5-methylphenoxy)-N-[[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156782087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).