N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide

C22H23ClN4O4S — CID 155516749

IUPACN-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CN(CC(N)=O)C3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C22H23ClN4O4S/c1-12-5-13(2)7-16(6-12)32(30,31)21-17-8-14(23)3-4-18(17)26-20(21)22(29)25-15-9-27(10-15)11-19(24)28/h3-8,15,26H,9-11H2,1-2H3,(H2,24,28)(H,25,29)
InChIKeyUPCIPTLUZHGPCD-UHFFFAOYSA-N
MW474.97 g/mol
LogP2.17
Rot. Bonds6

About N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide

N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (PubChem CID 155516749) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
PubChem CID155516749
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC NameN-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CN(CC(N)=O)C3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C22H23ClN4O4S/c1-12-5-13(2)7-16(6-12)32(30,31)21-17-8-14(23)3-4-18(17)26-20(21)22(29)25-15-9-27(10-15)11-19(24)28/h3-8,15,26H,9-11H2,1-2H3,(H2,24,28)(H,25,29)
InChIKeyUPCIPTLUZHGPCD-UHFFFAOYSA-N
XLogP2.17
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (CID 155516749) is N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CN(CC(N)=O)C3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The InChIKey is UPCIPTLUZHGPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-12-5-13(2)7-16(6-12)32(30,31)21-17-8-14(23)3-4-18(17)26-20(21)22(29)25-15-9-27(10-15)11-19(24)28/h3-8,15,26H,9-11H2,1-2H3,(H2,24,28)(H,25,29).
What are the key properties of N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide has a molecular weight of 474.97 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-oxoethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 155516749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).