N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C26H29FN4O2S — CID 53321913

IUPACN-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(F)c2)c(C)c1
InChIInChI=1S/C26H29FN4O2S/c1-16-9-18(3)26(19(4)10-16)34(32,33)30-20(5)14-28-24-11-17(2)12-25-23(24)15-29-31(25)22-8-6-7-21(27)13-22/h6-13,15,20,28,30H,14H2,1-5H3/t20-/m0/s1
InChIKeyAZOAYVZLBPKVNI-FQEVSTJZSA-N
MW480.61 g/mol
LogP5.18
Rot. Bonds7

About N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 53321913) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID53321913
Molecular FormulaC26H29FN4O2S
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC NameN-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(F)c2)c(C)c1
InChIInChI=1S/C26H29FN4O2S/c1-16-9-18(3)26(19(4)10-16)34(32,33)30-20(5)14-28-24-11-17(2)12-25-23(24)15-29-31(25)22-8-6-7-21(27)13-22/h6-13,15,20,28,30H,14H2,1-5H3/t20-/m0/s1
InChIKeyAZOAYVZLBPKVNI-FQEVSTJZSA-N
XLogP5.18
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 53321913) is N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(F)c2)c(C)c1.
What is the InChIKey of N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is AZOAYVZLBPKVNI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-16-9-18(3)26(19(4)10-16)34(32,33)30-20(5)14-28-24-11-17(2)12-25-23(24)15-29-31(25)22-8-6-7-21(27)13-22/h6-13,15,20,28,30H,14H2,1-5H3/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 480.61 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 53321913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).