N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide

C19H18F2N2O3S — CID 87052672

IUPACN-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
SMILESO=C(N[C@H]1C[C@@H]2C[C@H]1N(S(=O)(=O)c1cc(F)cc(F)c1)C2)c1ccccc1
InChIInChI=1S/C19H18F2N2O3S/c20-14-8-15(21)10-16(9-14)27(25,26)23-11-12-6-17(18(23)7-12)22-19(24)13-4-2-1-3-5-13/h1-5,8-10,12,17-18H,6-7,11H2,(H,22,24)/t12-,17+,18-/m1/s1
InChIKeyFYELFZUSBKKNKK-OCBCSQNSSA-N
MW392.43 g/mol
LogP2.55
Rot. Bonds4

About N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide

N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide (PubChem CID 87052672) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide.

Molecular Properties

Compound NameN-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
PubChem CID87052672
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC NameN-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
SMILESO=C(N[C@H]1C[C@@H]2C[C@H]1N(S(=O)(=O)c1cc(F)cc(F)c1)C2)c1ccccc1
InChIInChI=1S/C19H18F2N2O3S/c20-14-8-15(21)10-16(9-14)27(25,26)23-11-12-6-17(18(23)7-12)22-19(24)13-4-2-1-3-5-13/h1-5,8-10,12,17-18H,6-7,11H2,(H,22,24)/t12-,17+,18-/m1/s1
InChIKeyFYELFZUSBKKNKK-OCBCSQNSSA-N
XLogP2.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 87052706
N-[2-(4-cyanophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602021
N-[(1R,4R,6S)-2-pyridin-3-ylsulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
CID 87052760
N-[2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602136
N-[(1R,4R,6S)-2-(2-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 53184790
N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
CID 87052765
N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156601577
6-benzamido-N-(2-chlorophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156601976
N-(2-hydroxycyclopropyl)benzamide
CID 175468011
N-[(1R,4R,6S)-2-(2-thiophen-2-ylacetyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 53184754
(2S,4S)-1-(3,5-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712843
6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156601988

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
The IUPAC name of N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide (CID 87052672) is N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide.
What is the SMILES notation for N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
The canonical SMILES for N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide is O=C(N[C@H]1C[C@@H]2C[C@H]1N(S(=O)(=O)c1cc(F)cc(F)c1)C2)c1ccccc1.
What is the InChIKey of N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
The InChIKey is FYELFZUSBKKNKK-OCBCSQNSSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c20-14-8-15(21)10-16(9-14)27(25,26)23-11-12-6-17(18(23)7-12)22-19(24)13-4-2-1-3-5-13/h1-5,8-10,12,17-18H,6-7,11H2,(H,22,24)/t12-,17+,18-/m1/s1.
What are the key properties of N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide has a molecular weight of 392.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide is sourced from PubChem (CID 87052672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).