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

C29H35N5O2S — CID 53323670

IUPACN-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-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(NC3CC3)c2)c(C)c1
InChIInChI=1S/C29H35N5O2S/c1-18-11-20(3)29(21(4)12-18)37(35,36)33-22(5)16-30-27-13-19(2)14-28-26(27)17-31-34(28)25-8-6-7-24(15-25)32-23-9-10-23/h6-8,11-15,17,22-23,30,32-33H,9-10,16H2,1-5H3/t22-/m0/s1
InChIKeyYSAFUVFIXRAQRP-QFIPXVFZSA-N
MW517.70 g/mol
LogP5.61
Rot. Bonds9

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

N-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 53323670) has the molecular formula C29H35N5O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID53323670
Molecular FormulaC29H35N5O2S
Molecular Weight517.70 g/mol
Exact Mass517.25
IUPAC NameN-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-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(NC3CC3)c2)c(C)c1
InChIInChI=1S/C29H35N5O2S/c1-18-11-20(3)29(21(4)12-18)37(35,36)33-22(5)16-30-27-13-19(2)14-28-26(27)17-31-34(28)25-8-6-7-24(15-25)32-23-9-10-23/h6-8,11-15,17,22-23,30,32-33H,9-10,16H2,1-5H3/t22-/m0/s1
InChIKeyYSAFUVFIXRAQRP-QFIPXVFZSA-N
XLogP5.61
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 53323670) is N-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-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(NC3CC3)c2)c(C)c1.
What is the InChIKey of N-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is YSAFUVFIXRAQRP-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H35N5O2S/c1-18-11-20(3)29(21(4)12-18)37(35,36)33-22(5)16-30-27-13-19(2)14-28-26(27)17-31-34(28)25-8-6-7-24(15-25)32-23-9-10-23/h6-8,11-15,17,22-23,30,32-33H,9-10,16H2,1-5H3/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 517.70 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 53323670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).