(2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide

C22H21ClF2N2O4S — CID 138471530

IUPAC(2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CC[C@H]2C(=O)NC(c2cc(F)c(Cl)cc2F)C2CC2)c1
InChIInChI=1S/C22H21ClF2N2O4S/c1-32(30,31)14-4-2-3-13(9-14)22(29)27-8-7-19(27)21(28)26-20(12-5-6-12)15-10-18(25)16(23)11-17(15)24/h2-4,9-12,19-20H,5-8H2,1H3,(H,26,28)/t19-,20?/m0/s1
InChIKeyHXSITBPKKJIKIM-XJDOXCRVSA-N
MW482.94 g/mol
LogP3.50
Rot. Bonds6

About (2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide

(2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide (PubChem CID 138471530) has the molecular formula C22H21ClF2N2O4S and a molecular weight of 482.94 g/mol. Its IUPAC name is (2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
PubChem CID138471530
Molecular FormulaC22H21ClF2N2O4S
Molecular Weight482.94 g/mol
Exact Mass482.09
IUPAC Name(2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CC[C@H]2C(=O)NC(c2cc(F)c(Cl)cc2F)C2CC2)c1
InChIInChI=1S/C22H21ClF2N2O4S/c1-32(30,31)14-4-2-3-13(9-14)22(29)27-8-7-19(27)21(28)26-20(12-5-6-12)15-10-18(25)16(23)11-17(15)24/h2-4,9-12,19-20H,5-8H2,1H3,(H,26,28)/t19-,20?/m0/s1
InChIKeyHXSITBPKKJIKIM-XJDOXCRVSA-N
XLogP3.50
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
CID 138467038
(2R)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466964
(2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 174132848
(2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466599
(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide
CID 155013672
(2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide
CID 154991061
(1R,3R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(3-sulfamoylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138471493
(2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466363
(4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 138471593
(1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138466797
(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide
CID 138471507
(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide
CID 155013703

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide (CID 138471530) is (2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2CC[C@H]2C(=O)NC(c2cc(F)c(Cl)cc2F)C2CC2)c1.
What is the InChIKey of (2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide?
The InChIKey is HXSITBPKKJIKIM-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H21ClF2N2O4S/c1-32(30,31)14-4-2-3-13(9-14)22(29)27-8-7-19(27)21(28)26-20(12-5-6-12)15-10-18(25)16(23)11-17(15)24/h2-4,9-12,19-20H,5-8H2,1H3,(H,26,28)/t19-,20?/m0/s1.
What are the key properties of (2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide?
(2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide has a molecular weight of 482.94 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide is sourced from PubChem (CID 138471530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).