[(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid

C17H23N3O6S — CID 69083880

IUPAC[(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H]2CC3(CNC(=O)O)CNC(=O)O)cc1
InChIInChI=1S/C17H23N3O6S/c1-11-2-4-14(5-3-11)27(25,26)20-8-12-6-13(20)7-17(12,9-18-15(21)22)10-19-16(23)24/h2-5,12-13,18-19H,6-10H2,1H3,(H,21,22)(H,23,24)/t12-,13-/m1/s1
InChIKeyORISJBCOKVMMTC-CHWSQXEVSA-N
MW397.45 g/mol
LogP1.30
Rot. Bonds6

About [(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid

[(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid (PubChem CID 69083880) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is [(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid
PubChem CID69083880
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name[(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H]2CC3(CNC(=O)O)CNC(=O)O)cc1
InChIInChI=1S/C17H23N3O6S/c1-11-2-4-14(5-3-11)27(25,26)20-8-12-6-13(20)7-17(12,9-18-15(21)22)10-19-16(23)24/h2-5,12-13,18-19H,6-10H2,1H3,(H,21,22)(H,23,24)/t12-,13-/m1/s1
InChIKeyORISJBCOKVMMTC-CHWSQXEVSA-N
XLogP1.30
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
CID 72743565
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 42634675
(2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 11934910
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
CID 135032555
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid
CID 141189988
4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid
CID 6596365
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid?
The IUPAC name of [(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid (CID 69083880) is [(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid.
What is the SMILES notation for [(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid?
The canonical SMILES for [(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid is Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H]2CC3(CNC(=O)O)CNC(=O)O)cc1.
What is the InChIKey of [(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid?
The InChIKey is ORISJBCOKVMMTC-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-11-2-4-14(5-3-11)27(25,26)20-8-12-6-13(20)7-17(12,9-18-15(21)22)10-19-16(23)24/h2-5,12-13,18-19H,6-10H2,1H3,(H,21,22)(H,23,24)/t12-,13-/m1/s1.
What are the key properties of [(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid?
[(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid has a molecular weight of 397.45 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid is sourced from PubChem (CID 69083880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).