(1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

C22H32N2O4S — CID 24884501

IUPAC(1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H32N2O4S/c1-15-5-6-17(13-18(15)29(26,27)24-9-11-28-12-10-24)23-20(25)19-21(2,3)16-7-8-22(19,4)14-16/h5-6,13,16,19H,7-12,14H2,1-4H3,(H,23,25)/t16-,19-,22+/m1/s1
InChIKeyFIZABJIHLMFJDT-PERKRYKHSA-N
MW420.58 g/mol
LogP3.42
Rot. Bonds4

About (1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 24884501) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is (1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID24884501
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name(1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H32N2O4S/c1-15-5-6-17(13-18(15)29(26,27)24-9-11-28-12-10-24)23-20(25)19-21(2,3)16-7-8-22(19,4)14-16/h5-6,13,16,19H,7-12,14H2,1-4H3,(H,23,25)/t16-,19-,22+/m1/s1
InChIKeyFIZABJIHLMFJDT-PERKRYKHSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 3947818
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-phenylacetamide
CID 3959591
N-[4-methyl-3-(morpholine-4-sulfonyl)phenyl]cyclohexanecarboxamide
CID 17450266
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-phenylpentanamide
CID 18159064
N-(4-morpholin-4-ylsulfonylphenyl)-2-phenylpentanamide
CID 25161489
2,2,3,3-tetramethyl-N-(4-methyl-3-(morpholinosulfonyl)phenyl)cyclopropanecarboxamide
CID 25211883
N-(4-methyl-3-(morpholinosulfonyl)phenyl)pivalamide
CID 26521432
2,2-dimethyl-N-(4-methyl-3-(morpholinosulfonyl)phenyl)cyclohexanecarboxamide
CID 44591253
2-methyl-N-(4-methyl-3-(morpholinosulfonyl)phenyl)cyclohexanecarboxamide
CID 44591254
(1S,2R,4R)-1,3,3-trimethyl-N-(4-methyl-3-(morpholinosulfonyl)phenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 44591352
2-tert-butyl-3,3-dimethyl-N-(4-methyl-3-(morpholinosulfonyl)phenyl)butanamide
CID 44591353
1-methyl-N-(4-methyl-3-(morpholinosulfonyl)phenyl)cyclohexanecarboxamide
CID 44591372

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 24884501) is (1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(NC(=O)[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FIZABJIHLMFJDT-PERKRYKHSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-15-5-6-17(13-18(15)29(26,27)24-9-11-28-12-10-24)23-20(25)19-21(2,3)16-7-8-22(19,4)14-16/h5-6,13,16,19H,7-12,14H2,1-4H3,(H,23,25)/t16-,19-,22+/m1/s1.
What are the key properties of (1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-1,3,3-trimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 24884501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).