N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide

C25H21N5O2S — CID 67599338

IUPACN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cc(Nc2cc3nn(Cc4ccccc4)cc3c3ccccc23)ccn1
InChIInChI=1S/C25H21N5O2S/c1-2-33(31,32)29-25-14-19(12-13-26-25)27-23-15-24-22(20-10-6-7-11-21(20)23)17-30(28-24)16-18-8-4-3-5-9-18/h2-15,17H,1,16H2,(H2,26,27,29)
InChIKeyTXOIONSKXMWANO-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.26
Rot. Bonds7

About N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide

N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide (PubChem CID 67599338) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide
PubChem CID67599338
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC NameN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cc(Nc2cc3nn(Cc4ccccc4)cc3c3ccccc23)ccn1
InChIInChI=1S/C25H21N5O2S/c1-2-33(31,32)29-25-14-19(12-13-26-25)27-23-15-24-22(20-10-6-7-11-21(20)23)17-30(28-24)16-18-8-4-3-5-9-18/h2-15,17H,1,16H2,(H2,26,27,29)
InChIKeyTXOIONSKXMWANO-UHFFFAOYSA-N
XLogP5.26
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide?
The IUPAC name of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide (CID 67599338) is N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide.
What is the SMILES notation for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide?
The canonical SMILES for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide is C=CS(=O)(=O)Nc1cc(Nc2cc3nn(Cc4ccccc4)cc3c3ccccc23)ccn1.
What is the InChIKey of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide?
The InChIKey is TXOIONSKXMWANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-2-33(31,32)29-25-14-19(12-13-26-25)27-23-15-24-22(20-10-6-7-11-21(20)23)17-30(28-24)16-18-8-4-3-5-9-18/h2-15,17H,1,16H2,(H2,26,27,29).
What are the key properties of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide?
N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide has a molecular weight of 455.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide is sourced from PubChem (CID 67599338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).