(1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide

C23H24ClN3O4S — CID 175975065

IUPAC(1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide
SMILESCS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3C[C@@H]4C[C@H]3[C@@H]4C(N)=O)C2)cc1
InChIInChI=1S/C23H24ClN3O4S/c1-32(30,31)20-9-17(24)6-7-18(20)14-4-2-13(3-5-14)16-10-26(11-16)23(29)27-12-15-8-19(27)21(15)22(25)28/h2-7,9,15-16,19,21H,8,10-12H2,1H3,(H2,25,28)/t15-,19-,21+/m0/s1
InChIKeyVTJZLXMZCJECRB-PAXLWEDBSA-N
MW473.98 g/mol
LogP2.74
Rot. Bonds4

About (1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide

(1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide (PubChem CID 175975065) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is (1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide.

Molecular Properties

Compound Name(1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide
PubChem CID175975065
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Name(1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide
SMILESCS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3C[C@@H]4C[C@H]3[C@@H]4C(N)=O)C2)cc1
InChIInChI=1S/C23H24ClN3O4S/c1-32(30,31)20-9-17(24)6-7-18(20)14-4-2-13(3-5-14)16-10-26(11-16)23(29)27-12-15-8-19(27)21(15)22(25)28/h2-7,9,15-16,19,21H,8,10-12H2,1H3,(H2,25,28)/t15-,19-,21+/m0/s1
InChIKeyVTJZLXMZCJECRB-PAXLWEDBSA-N
XLogP2.74
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 175975147
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636276
(4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
CID 165062437
3-(4-chlorophenyl)azetidine-1-carboxamide
CID 20744165
[3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone
CID 170636496
[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084163
(4aR,8aS)-6-[3-[4-(4-chloro-2-fluorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 150385251
3-[3-(4-chlorophenyl)azetidin-1-yl]propanamide
CID 167793767
(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide
CID 69081894
[1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate
CID 90807993
4-chloro-2-(4-cyclobutylphenyl)benzoic acid
CID 107989871
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16615041

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide?
The IUPAC name of (1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide (CID 175975065) is (1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide.
What is the SMILES notation for (1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide?
The canonical SMILES for (1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide is CS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3C[C@@H]4C[C@H]3[C@@H]4C(N)=O)C2)cc1.
What is the InChIKey of (1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide?
The InChIKey is VTJZLXMZCJECRB-PAXLWEDBSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-32(30,31)20-9-17(24)6-7-18(20)14-4-2-13(3-5-14)16-10-26(11-16)23(29)27-12-15-8-19(27)21(15)22(25)28/h2-7,9,15-16,19,21H,8,10-12H2,1H3,(H2,25,28)/t15-,19-,21+/m0/s1.
What are the key properties of (1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide?
(1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide has a molecular weight of 473.98 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide is sourced from PubChem (CID 175975065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).