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

C30H44NNaO3S — CID 23672573

IUPACsodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide
SMILESCC(C)c1cc(C(C)C)c(CS(=O)(=O)[N-]C(=O)Cc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1.[Na+]
InChIInChI=1S/C30H45NO3S.Na/c1-18(2)23-14-26(21(7)8)29(27(15-23)22(9)10)17-35(33,34)31-30(32)16-28-24(19(3)4)12-11-13-25(28)20(5)6;/h11-15,18-22H,16-17H2,1-10H3,(H,31,32);/q;+1/p-1
InChIKeyBCGDDGUGFBYUIY-UHFFFAOYSA-M
MW521.74 g/mol
LogP5.28
Rot. Bonds10

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

sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide (PubChem CID 23672573) has the molecular formula C30H44NNaO3S and a molecular weight of 521.74 g/mol. Its IUPAC name is sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide.

Molecular Properties

Compound Namesodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide
PubChem CID23672573
Molecular FormulaC30H44NNaO3S
Molecular Weight521.74 g/mol
Exact Mass521.29
IUPAC Namesodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide
SMILESCC(C)c1cc(C(C)C)c(CS(=O)(=O)[N-]C(=O)Cc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1.[Na+]
InChIInChI=1S/C30H45NO3S.Na/c1-18(2)23-14-26(21(7)8)29(27(15-23)22(9)10)17-35(33,34)31-30(32)16-28-24(19(3)4)12-11-13-25(28)20(5)6;/h11-15,18-22H,16-17H2,1-10H3,(H,31,32);/q;+1/p-1
InChIKeyBCGDDGUGFBYUIY-UHFFFAOYSA-M
XLogP5.28
TPSA65.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.74
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide with MolForge

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Related Compounds

2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene
CID 70023124
N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
CID 22636077
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027
2-[2,6-di(propan-2-yl)phenyl]acetyl chloride
CID 19362782
[2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid
CID 67667794
3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
CID 157189839
2-(2-methylprop-2-enyl)-1,3,5-tri(propan-2-yl)benzene
CID 146002714
(2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537641
2,6-di(propan-2-yl)benzenesulfonic acid
CID 18935127
2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione
CID 158025071
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
[2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate
CID 10207878

Frequently Asked Questions

What is the IUPAC name of sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide?
The IUPAC name of sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide (CID 23672573) is sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide.
What is the SMILES notation for sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide?
The canonical SMILES for sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide is CC(C)c1cc(C(C)C)c(CS(=O)(=O)[N-]C(=O)Cc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1.[Na+].
What is the InChIKey of sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide?
The InChIKey is BCGDDGUGFBYUIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H45NO3S.Na/c1-18(2)23-14-26(21(7)8)29(27(15-23)22(9)10)17-35(33,34)31-30(32)16-28-24(19(3)4)12-11-13-25(28)20(5)6;/h11-15,18-22H,16-17H2,1-10H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide?
sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide has a molecular weight of 521.74 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide is sourced from PubChem (CID 23672573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).