sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide

C29H35N4NaO5S — CID 46202576

IUPACsodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide
SMILESCOc1cccc(C2(C(=O)[N-]S(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1.[Na+]
InChIInChI=1S/C29H36N4O5S.Na/c1-20(2)24-11-7-12-25(21(3)4)26(24)38-39(35,36)32-27(34)29(22-9-6-10-23(19-22)37-5)13-17-33(18-14-29)28-30-15-8-16-31-28;/h6-12,15-16,19-21H,13-14,17-18H2,1-5H3,(H,32,34);/q;+1/p-1
InChIKeyJARLKWBZTJVADU-UHFFFAOYSA-M
MW574.68 g/mol
LogP2.50
Rot. Bonds9

About sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide

sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide (PubChem CID 46202576) has the molecular formula C29H35N4NaO5S and a molecular weight of 574.68 g/mol. Its IUPAC name is sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide.

Molecular Properties

Compound Namesodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide
PubChem CID46202576
Molecular FormulaC29H35N4NaO5S
Molecular Weight574.68 g/mol
Exact Mass574.22
IUPAC Namesodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide
SMILESCOc1cccc(C2(C(=O)[N-]S(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1.[Na+]
InChIInChI=1S/C29H36N4O5S.Na/c1-20(2)24-11-7-12-25(21(3)4)26(24)38-39(35,36)32-27(34)29(22-9-6-10-23(19-22)37-5)13-17-33(18-14-29)28-30-15-8-16-31-28;/h6-12,15-16,19-21H,13-14,17-18H2,1-5H3,(H,32,34);/q;+1/p-1
InChIKeyJARLKWBZTJVADU-UHFFFAOYSA-M
XLogP2.50
TPSA112.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide?
The IUPAC name of sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide (CID 46202576) is sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide.
What is the SMILES notation for sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide?
The canonical SMILES for sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide is COc1cccc(C2(C(=O)[N-]S(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1.[Na+].
What is the InChIKey of sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide?
The InChIKey is JARLKWBZTJVADU-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H36N4O5S.Na/c1-20(2)24-11-7-12-25(21(3)4)26(24)38-39(35,36)32-27(34)29(22-9-6-10-23(19-22)37-5)13-17-33(18-14-29)28-30-15-8-16-31-28;/h6-12,15-16,19-21H,13-14,17-18H2,1-5H3,(H,32,34);/q;+1/p-1.
What are the key properties of sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide?
sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide has a molecular weight of 574.68 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]azanide is sourced from PubChem (CID 46202576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).