N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

C29H42NO4S- — CID 22636077

IUPACN-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
SMILESCC(C)c1cc(C(C)C)c(CC(=O)N(c2c(C(C)C)cccc2C(C)C)S(=O)(=O)[O-])c(C(C)C)c1
InChIInChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30(35(32,33)34)29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,32,33,34)/p-1
InChIKeySFASBVAAXQUPLR-UHFFFAOYSA-M
MW500.73 g/mol
LogP7.34
Rot. Bonds9

About N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate (PubChem CID 22636077) has the molecular formula C29H42NO4S- and a molecular weight of 500.73 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
PubChem CID22636077
Molecular FormulaC29H42NO4S-
Molecular Weight500.73 g/mol
Exact Mass500.28
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
SMILESCC(C)c1cc(C(C)C)c(CC(=O)N(c2c(C(C)C)cccc2C(C)C)S(=O)(=O)[O-])c(C(C)C)c1
InChIInChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30(35(32,33)34)29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,32,33,34)/p-1
InChIKeySFASBVAAXQUPLR-UHFFFAOYSA-M
XLogP7.34
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid
CID 67667794
[2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid
CID 159260114
sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide
CID 23672573
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027
2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene
CID 70023124
[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
CID 10209327
2-[2,6-di(propan-2-yl)phenyl]acetyl chloride
CID 19362782
2-(2-methylprop-2-enyl)-1,3,5-tri(propan-2-yl)benzene
CID 146002714
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
2-amino-N-[2,6-di(propan-2-yl)phenyl]-N-methylacetamide
CID 28794600
[2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate
CID 10207878
3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
CID 157189839

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate (CID 22636077) is N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate is CC(C)c1cc(C(C)C)c(CC(=O)N(c2c(C(C)C)cccc2C(C)C)S(=O)(=O)[O-])c(C(C)C)c1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?
The InChIKey is SFASBVAAXQUPLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30(35(32,33)34)29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,32,33,34)/p-1.
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?
N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate has a molecular weight of 500.73 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate is sourced from PubChem (CID 22636077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).