(1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C19H27N3O5S — CID 169411035

IUPAC(1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@]1(C(=O)NCCCO)C[C@H]2CC[C@@H]1N2C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H27N3O5S/c1-2-19(18(25)21-10-3-11-23)12-14-6-9-16(19)22(14)17(24)13-4-7-15(8-5-13)28(20,26)27/h4-5,7-8,14,16,23H,2-3,6,9-12H2,1H3,(H,21,25)(H2,20,26,27)/t14-,16+,19+/m1/s1
InChIKeyIWTFAVWSLHQJNQ-ALKREAHSSA-N
MW409.51 g/mol
LogP0.61
Rot. Bonds7

About (1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 169411035) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is (1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID169411035
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name(1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@]1(C(=O)NCCCO)C[C@H]2CC[C@@H]1N2C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H27N3O5S/c1-2-19(18(25)21-10-3-11-23)12-14-6-9-16(19)22(14)17(24)13-4-7-15(8-5-13)28(20,26)27/h4-5,7-8,14,16,23H,2-3,6,9-12H2,1H3,(H,21,25)(H2,20,26,27)/t14-,16+,19+/m1/s1
InChIKeyIWTFAVWSLHQJNQ-ALKREAHSSA-N
XLogP0.61
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone
CID 146043439
(1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154566603
[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 146038261
ethyl (1R,2R,4S)-2-ethyl-7-[(4-methylsulfonylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146043740
ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690261
[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone
CID 146044948
4-ethylsulfonyl-N-(3-hydroxypropyl)benzamide
CID 98018400
4-(3-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 112698154
ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698206
fluoro 1-ethyl-2-(4-sulfamoylphenyl)cyclopropane-1-carboxylate
CID 174935767
N-ethyl-4-sulfamoylbenzamide
CID 10242881
ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688116

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 169411035) is (1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC[C@]1(C(=O)NCCCO)C[C@H]2CC[C@@H]1N2C(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is IWTFAVWSLHQJNQ-ALKREAHSSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-2-19(18(25)21-10-3-11-23)12-14-6-9-16(19)22(14)17(24)13-4-7-15(8-5-13)28(20,26)27/h4-5,7-8,14,16,23H,2-3,6,9-12H2,1H3,(H,21,25)(H2,20,26,27)/t14-,16+,19+/m1/s1.
What are the key properties of (1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 169411035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).