(2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide

C20H20ClF2N5O4S — CID 164573572

IUPAC(2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
SMILESO=C(Nc1ccc(NCCO)c(Cl)c1)[C@@H]1CCN1S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12
InChIInChI=1S/C20H20ClF2N5O4S/c21-14-9-13(1-2-15(14)24-4-6-29)26-20(30)16-3-5-28(16)33(31,32)17-8-11(19(22)23)7-12-10-25-27-18(12)17/h1-2,7-10,16,19,24,29H,3-6H2,(H,25,27)(H,26,30)/t16-/m0/s1
InChIKeySHXSWTCYNHKJGG-INIZCTEOSA-N
MW499.93 g/mol
LogP2.96
Rot. Bonds8

About (2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide

(2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide (PubChem CID 164573572) has the molecular formula C20H20ClF2N5O4S and a molecular weight of 499.93 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
PubChem CID164573572
Molecular FormulaC20H20ClF2N5O4S
Molecular Weight499.93 g/mol
Exact Mass499.09
IUPAC Name(2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
SMILESO=C(Nc1ccc(NCCO)c(Cl)c1)[C@@H]1CCN1S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12
InChIInChI=1S/C20H20ClF2N5O4S/c21-14-9-13(1-2-15(14)24-4-6-29)26-20(30)16-3-5-28(16)33(31,32)17-8-11(19(22)23)7-12-10-25-27-18(12)17/h1-2,7-10,16,19,24,29H,3-6H2,(H,25,27)(H,26,30)/t16-/m0/s1
InChIKeySHXSWTCYNHKJGG-INIZCTEOSA-N
XLogP2.96
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(3-chloro-4-morpholino-phenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 164573822
(2S)-N-(3-chloro-4-morpholino-phenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 167168310
N-(3-chloro-4-morpholino-phenyl)-2-[(3-fluoro-5-methyl-1H-indazol-7-yl)sulfonyl-methyl-amino]acetamide
CID 171395596
(2R)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 167168390
N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 171442742
N-(3-chloro-4-morpholino-phenyl)-2-[(5-cyclopropyl-1H-indazol-7-yl)sulfonyl-methyl-amino]acetamide
CID 164573440
US20240132480, Example 153
CID 164573729
N-(3-chloro-4-morpholino-phenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methyl-amino]acetamide
CID 167168231
rac-(3R)-N-(3-chloro-4-morpholino-phenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide
CID 171442744
N-[3-chloro-4-[1-(oxetan-3-yl)-4-piperidyl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
CID 171442769
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
CID 171442771
US20240132480, Example 86
CID 171442844

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide (CID 164573572) is (2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide is O=C(Nc1ccc(NCCO)c(Cl)c1)[C@@H]1CCN1S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12.
What is the InChIKey of (2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide?
The InChIKey is SHXSWTCYNHKJGG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20ClF2N5O4S/c21-14-9-13(1-2-15(14)24-4-6-29)26-20(30)16-3-5-28(16)33(31,32)17-8-11(19(22)23)7-12-10-25-27-18(12)17/h1-2,7-10,16,19,24,29H,3-6H2,(H,25,27)(H,26,30)/t16-/m0/s1.
What are the key properties of (2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide?
(2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide has a molecular weight of 499.93 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide is sourced from PubChem (CID 164573572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).