N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C27H32N4O3S — CID 16665372

IUPACN-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOCc1cccc(-n2ncc3c(NCC(C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)c1
InChIInChI=1S/C27H32N4O3S/c1-18-12-19(2)27(20(3)13-18)35(32,33)30-21(4)15-28-25-10-7-11-26-24(25)16-29-31(26)23-9-6-8-22(14-23)17-34-5/h6-14,16,21,28,30H,15,17H2,1-5H3
InChIKeySMTLBKMMEMABBN-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.88
Rot. Bonds9

About N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 16665372) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID16665372
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOCc1cccc(-n2ncc3c(NCC(C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)c1
InChIInChI=1S/C27H32N4O3S/c1-18-12-19(2)27(20(3)13-18)35(32,33)30-21(4)15-28-25-10-7-11-26-24(25)16-29-31(26)23-9-6-8-22(14-23)17-34-5/h6-14,16,21,28,30H,15,17H2,1-5H3
InChIKeySMTLBKMMEMABBN-UHFFFAOYSA-N
XLogP4.88
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 16665372) is N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is COCc1cccc(-n2ncc3c(NCC(C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)c1.
What is the InChIKey of N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is SMTLBKMMEMABBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-18-12-19(2)27(20(3)13-18)35(32,33)30-21(4)15-28-25-10-7-11-26-24(25)16-29-31(26)23-9-6-8-22(14-23)17-34-5/h6-14,16,21,28,30H,15,17H2,1-5H3.
What are the key properties of N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 492.65 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 16665372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).