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

C19H16ClN5O3S — CID 171442844

IUPAC(2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccc(C#N)c(Cl)c2)c2[nH]ncc2c1
InChIInChI=1S/C19H16ClN5O3S/c1-11-6-13-10-22-24-18(13)17(7-11)29(27,28)25-5-4-16(25)19(26)23-14-3-2-12(9-21)15(20)8-14/h2-3,6-8,10,16H,4-5H2,1H3,(H,22,24)(H,23,26)/t16-/m0/s1
InChIKeyTZIWUQLWNFTWOK-INIZCTEOSA-N
MW429.89 g/mol
LogP2.80
Rot. Bonds4

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

(2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide (PubChem CID 171442844) has the molecular formula C19H16ClN5O3S and a molecular weight of 429.89 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
PubChem CID171442844
Molecular FormulaC19H16ClN5O3S
Molecular Weight429.89 g/mol
Exact Mass429.07
IUPAC Name(2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccc(C#N)c(Cl)c2)c2[nH]ncc2c1
InChIInChI=1S/C19H16ClN5O3S/c1-11-6-13-10-22-24-18(13)17(7-11)29(27,28)25-5-4-16(25)19(26)23-14-3-2-12(9-21)15(20)8-14/h2-3,6-8,10,16H,4-5H2,1H3,(H,22,24)(H,23,26)/t16-/m0/s1
InChIKeyTZIWUQLWNFTWOK-INIZCTEOSA-N
XLogP2.80
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide (CID 171442844) is (2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide is Cc1cc(S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccc(C#N)c(Cl)c2)c2[nH]ncc2c1.
What is the InChIKey of (2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?
The InChIKey is TZIWUQLWNFTWOK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClN5O3S/c1-11-6-13-10-22-24-18(13)17(7-11)29(27,28)25-5-4-16(25)19(26)23-14-3-2-12(9-21)15(20)8-14/h2-3,6-8,10,16H,4-5H2,1H3,(H,22,24)(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?
(2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide has a molecular weight of 429.89 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide is sourced from PubChem (CID 171442844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).