2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol

C24H35N5O4S — CID 70659587

IUPAC2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C24H35N5O4S/c1-18-17-33-13-12-27(18)15-21-16-28(34(31,32)22-8-9-23(25)26-14-22)10-11-29(21)20-6-4-19(5-7-20)24(2,3)30/h4-9,14,18,21,30H,10-13,15-17H2,1-3H3,(H2,25,26)/t18-,21-/m0/s1
InChIKeyZULMODIOBJJILI-RXVVDRJESA-N
MW489.64 g/mol
LogP1.49
Rot. Bonds6

About 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol

2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol (PubChem CID 70659587) has the molecular formula C24H35N5O4S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol
PubChem CID70659587
Molecular FormulaC24H35N5O4S
Molecular Weight489.64 g/mol
Exact Mass489.24
IUPAC Name2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C24H35N5O4S/c1-18-17-33-13-12-27(18)15-21-16-28(34(31,32)22-8-9-23(25)26-14-22)10-11-29(21)20-6-4-19(5-7-20)24(2,3)30/h4-9,14,18,21,30H,10-13,15-17H2,1-3H3,(H2,25,26)/t18-,21-/m0/s1
InChIKeyZULMODIOBJJILI-RXVVDRJESA-N
XLogP1.49
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659937
2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659403
1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932571
2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol
CID 88878235
2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87059040
2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide
CID 70659649
2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87058501
2-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
CID 70659898
2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582390
2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 88876815
(2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 123207909
bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)
CID 160744655

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol (CID 70659587) is 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol is C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)(C)O)cc1.
What is the InChIKey of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is ZULMODIOBJJILI-RXVVDRJESA-N. The full InChI is InChI=1S/C24H35N5O4S/c1-18-17-33-13-12-27(18)15-21-16-28(34(31,32)22-8-9-23(25)26-14-22)10-11-29(21)20-6-4-19(5-7-20)24(2,3)30/h4-9,14,18,21,30H,10-13,15-17H2,1-3H3,(H2,25,26)/t18-,21-/m0/s1.
What are the key properties of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol?
2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 489.64 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 70659587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).