sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate

C29H42NNaO4S — CID 23713704

IUPACsodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate
SMILESCC(C)c1cc(C(C)C)c(CS(=O)(=O)N(C(=O)[O-])c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1.[Na+]
InChIInChI=1S/C29H43NO4S.Na/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-35(33,34)30(29(31)32)28-23(18(3)4)12-11-13-24(28)19(5)6;/h11-15,17-21H,16H2,1-10H3,(H,31,32);/q;+1/p-1
InChIKeyMLTPEFJUDCICLN-UHFFFAOYSA-M
MW523.72 g/mol
LogP3.99
Rot. Bonds9

About sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate

sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate (PubChem CID 23713704) has the molecular formula C29H42NNaO4S and a molecular weight of 523.72 g/mol. Its IUPAC name is sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate.

Molecular Properties

Compound Namesodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate
PubChem CID23713704
Molecular FormulaC29H42NNaO4S
Molecular Weight523.72 g/mol
Exact Mass523.27
IUPAC Namesodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate
SMILESCC(C)c1cc(C(C)C)c(CS(=O)(=O)N(C(=O)[O-])c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1.[Na+]
InChIInChI=1S/C29H43NO4S.Na/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-35(33,34)30(29(31)32)28-23(18(3)4)12-11-13-24(28)19(5)6;/h11-15,17-21H,16H2,1-10H3,(H,31,32);/q;+1/p-1
InChIKeyMLTPEFJUDCICLN-UHFFFAOYSA-M
XLogP3.99
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate?
The IUPAC name of sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate (CID 23713704) is sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate.
What is the SMILES notation for sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate?
The canonical SMILES for sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate is CC(C)c1cc(C(C)C)c(CS(=O)(=O)N(C(=O)[O-])c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1.[Na+].
What is the InChIKey of sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate?
The InChIKey is MLTPEFJUDCICLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H43NO4S.Na/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-35(33,34)30(29(31)32)28-23(18(3)4)12-11-13-24(28)19(5)6;/h11-15,17-21H,16H2,1-10H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate?
sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate has a molecular weight of 523.72 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[2,6-di(propan-2-yl)phenyl]-N-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamate is sourced from PubChem (CID 23713704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).