3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide

C16H18Cl2N2O4S — CID 178146487

IUPAC3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide
SMILESO=C(N[C@H]1C[C@H]2C[C@@H]1CN2S(=O)(=O)C1CC1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H18Cl2N2O4S/c17-9-4-12(15(21)13(18)5-9)16(22)19-14-6-10-3-8(14)7-20(10)25(23,24)11-1-2-11/h4-5,8,10-11,14,21H,1-3,6-7H2,(H,19,22)/t8-,10-,14+/m1/s1
InChIKeyXYMDYSVANFOFAE-PWZJLYFZSA-N
MW405.30 g/mol
LogP2.38
Rot. Bonds4

About 3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide

3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide (PubChem CID 178146487) has the molecular formula C16H18Cl2N2O4S and a molecular weight of 405.30 g/mol. Its IUPAC name is 3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide
PubChem CID178146487
Molecular FormulaC16H18Cl2N2O4S
Molecular Weight405.30 g/mol
Exact Mass404.04
IUPAC Name3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide
SMILESO=C(N[C@H]1C[C@H]2C[C@@H]1CN2S(=O)(=O)C1CC1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H18Cl2N2O4S/c17-9-4-12(15(21)13(18)5-9)16(22)19-14-6-10-3-8(14)7-20(10)25(23,24)11-1-2-11/h4-5,8,10-11,14,21H,1-3,6-7H2,(H,19,22)/t8-,10-,14+/m1/s1
InChIKeyXYMDYSVANFOFAE-PWZJLYFZSA-N
XLogP2.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide (CID 178146487) is 3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide is O=C(N[C@H]1C[C@H]2C[C@@H]1CN2S(=O)(=O)C1CC1)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide?
The InChIKey is XYMDYSVANFOFAE-PWZJLYFZSA-N. The full InChI is InChI=1S/C16H18Cl2N2O4S/c17-9-4-12(15(21)13(18)5-9)16(22)19-14-6-10-3-8(14)7-20(10)25(23,24)11-1-2-11/h4-5,8,10-11,14,21H,1-3,6-7H2,(H,19,22)/t8-,10-,14+/m1/s1.
What are the key properties of 3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide?
3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide has a molecular weight of 405.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(1R,4R,5S)-2-cyclopropylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 178146487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).