3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide

C21H20N4O4S2 — CID 118712915

IUPAC3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide
SMILESCc1cccc(CS(=O)(=O)Nc2ccc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3c2)c1
InChIInChI=1S/C21H20N4O4S2/c1-14-4-2-5-15(10-14)13-30(26,27)25-17-8-9-20-19(12-17)21(24-23-20)16-6-3-7-18(11-16)31(22,28)29/h2-12,25H,13H2,1H3,(H,23,24)(H2,22,28,29)
InChIKeySMTXJKVNUJBGQP-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.13
Rot. Bonds6

About 3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide

3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide (PubChem CID 118712915) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide
PubChem CID118712915
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide
SMILESCc1cccc(CS(=O)(=O)Nc2ccc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3c2)c1
InChIInChI=1S/C21H20N4O4S2/c1-14-4-2-5-15(10-14)13-30(26,27)25-17-8-9-20-19(12-17)21(24-23-20)16-6-3-7-18(11-16)31(22,28)29/h2-12,25H,13H2,1H3,(H,23,24)(H2,22,28,29)
InChIKeySMTXJKVNUJBGQP-UHFFFAOYSA-N
XLogP3.13
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide?
The IUPAC name of 3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide (CID 118712915) is 3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide is Cc1cccc(CS(=O)(=O)Nc2ccc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3c2)c1.
What is the InChIKey of 3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide?
The InChIKey is SMTXJKVNUJBGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-14-4-2-5-15(10-14)13-30(26,27)25-17-8-9-20-19(12-17)21(24-23-20)16-6-3-7-18(11-16)31(22,28)29/h2-12,25H,13H2,1H3,(H,23,24)(H2,22,28,29).
What are the key properties of 3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide?
3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide has a molecular weight of 456.55 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-methylphenyl)methylsulfonylamino]-1H-indazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 118712915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).