N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide

C30H33N3O5S2 — CID 167627919

IUPACN-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)Cc2c(C(C)C)nc(-c3ccc4ccccc4c3)nc2C(C)C)cc1
InChIInChI=1S/C30H33N3O5S2/c1-6-39(35,36)24-13-15-25(16-14-24)40(37,38)33-27(34)18-26-28(19(2)3)31-30(32-29(26)20(4)5)23-12-11-21-9-7-8-10-22(21)17-23/h7-17,19-20H,6,18H2,1-5H3,(H,33,34)
InChIKeyNJGXFZCIQULAQM-UHFFFAOYSA-N
MW579.74 g/mol
LogP5.38
Rot. Bonds9

About N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide

N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide (PubChem CID 167627919) has the molecular formula C30H33N3O5S2 and a molecular weight of 579.74 g/mol. Its IUPAC name is N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide
PubChem CID167627919
Molecular FormulaC30H33N3O5S2
Molecular Weight579.74 g/mol
Exact Mass579.19
IUPAC NameN-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)Cc2c(C(C)C)nc(-c3ccc4ccccc4c3)nc2C(C)C)cc1
InChIInChI=1S/C30H33N3O5S2/c1-6-39(35,36)24-13-15-25(16-14-24)40(37,38)33-27(34)18-26-28(19(2)3)31-30(32-29(26)20(4)5)23-12-11-21-9-7-8-10-22(21)17-23/h7-17,19-20H,6,18H2,1-5H3,(H,33,34)
InChIKeyNJGXFZCIQULAQM-UHFFFAOYSA-N
XLogP5.38
TPSA123.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(6-methoxynaphthalen-2-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 166008236
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide
CID 138579498
N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]naphthalene-2-carboxamide
CID 43978018
2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
CID 138579533
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
1-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-N-methylethanamine
CID 146329919
2-acetamido-2,3-dimethyl-N-naphthalen-2-ylsulfonylbutanamide
CID 14695780
N-[(4-methylphenyl)sulfonylmethyl]naphthalene-2-carboxamide
CID 58811298
(2S)-2-ethoxy-N-(4-phenylphenyl)sulfonylpropanamide
CID 96524563
2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide
CID 166008260
N-(5-ethylsulfonyl-2-hydroxyphenyl)naphthalene-2-sulfonamide
CID 2439926
N-(benzenesulfonyl)-4-methylpentanamide
CID 47108729

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide?
The IUPAC name of N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide (CID 167627919) is N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide is CCS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)Cc2c(C(C)C)nc(-c3ccc4ccccc4c3)nc2C(C)C)cc1.
What is the InChIKey of N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide?
The InChIKey is NJGXFZCIQULAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5S2/c1-6-39(35,36)24-13-15-25(16-14-24)40(37,38)33-27(34)18-26-28(19(2)3)31-30(32-29(26)20(4)5)23-12-11-21-9-7-8-10-22(21)17-23/h7-17,19-20H,6,18H2,1-5H3,(H,33,34).
What are the key properties of N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide?
N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide has a molecular weight of 579.74 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfonylphenyl)sulfonyl-2-[2-naphthalen-2-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]acetamide is sourced from PubChem (CID 167627919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).