2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide

C28H34N6O3S — CID 53322313

IUPAC2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NCC(N)=O)c2)c(C)c1
InChIInChI=1S/C28H34N6O3S/c1-17-9-19(3)28(20(4)10-17)38(36,37)33-21(5)14-31-25-11-18(2)12-26-24(25)15-32-34(26)23-8-6-7-22(13-23)30-16-27(29)35/h6-13,15,21,30-31,33H,14,16H2,1-5H3,(H2,29,35)/t21-/m0/s1
InChIKeyKXSTXTOZZCYTKR-NRFANRHFSA-N
MW534.69 g/mol
LogP3.94
Rot. Bonds10

About 2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide

2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide (PubChem CID 53322313) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide.

Molecular Properties

Compound Name2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide
PubChem CID53322313
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC Name2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NCC(N)=O)c2)c(C)c1
InChIInChI=1S/C28H34N6O3S/c1-17-9-19(3)28(20(4)10-17)38(36,37)33-21(5)14-31-25-11-18(2)12-26-24(25)15-32-34(26)23-8-6-7-22(13-23)30-16-27(29)35/h6-13,15,21,30-31,33H,14,16H2,1-5H3,(H2,29,35)/t21-/m0/s1
InChIKeyKXSTXTOZZCYTKR-NRFANRHFSA-N
XLogP3.94
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide?
The IUPAC name of 2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide (CID 53322313) is 2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide.
What is the SMILES notation for 2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide?
The canonical SMILES for 2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide is Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NCC(N)=O)c2)c(C)c1.
What is the InChIKey of 2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide?
The InChIKey is KXSTXTOZZCYTKR-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-17-9-19(3)28(20(4)10-17)38(36,37)33-21(5)14-31-25-11-18(2)12-26-24(25)15-32-34(26)23-8-6-7-22(13-23)30-16-27(29)35/h6-13,15,21,30-31,33H,14,16H2,1-5H3,(H2,29,35)/t21-/m0/s1.
What are the key properties of 2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide?
2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide has a molecular weight of 534.69 g/mol, XLogP of 3.94, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]acetamide is sourced from PubChem (CID 53322313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).