4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C27H29FN6O3S — CID 59837804

IUPAC4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccc(F)c(-c2cc3nnc(Nc4ccc(S(=O)(=O)NCCN5CCCC5)cc4)nc3cc2C)c1
InChIInChI=1S/C27H29FN6O3S/c1-18-15-25-26(17-22(18)23-16-20(37-2)7-10-24(23)28)32-33-27(31-25)30-19-5-8-21(9-6-19)38(35,36)29-11-14-34-12-3-4-13-34/h5-10,15-17,29H,3-4,11-14H2,1-2H3,(H,30,31,33)
InChIKeyVQGBXSVHGCUKRB-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.27
Rot. Bonds9

About 4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 59837804) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID59837804
Molecular FormulaC27H29FN6O3S
Molecular Weight536.63 g/mol
Exact Mass536.20
IUPAC Name4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccc(F)c(-c2cc3nnc(Nc4ccc(S(=O)(=O)NCCN5CCCC5)cc4)nc3cc2C)c1
InChIInChI=1S/C27H29FN6O3S/c1-18-15-25-26(17-22(18)23-16-20(37-2)7-10-24(23)28)32-33-27(31-25)30-19-5-8-21(9-6-19)38(35,36)29-11-14-34-12-3-4-13-34/h5-10,15-17,29H,3-4,11-14H2,1-2H3,(H,30,31,33)
InChIKeyVQGBXSVHGCUKRB-UHFFFAOYSA-N
XLogP4.27
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 59837804) is 4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is COc1ccc(F)c(-c2cc3nnc(Nc4ccc(S(=O)(=O)NCCN5CCCC5)cc4)nc3cc2C)c1.
What is the InChIKey of 4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is VQGBXSVHGCUKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-18-15-25-26(17-22(18)23-16-20(37-2)7-10-24(23)28)32-33-27(31-25)30-19-5-8-21(9-6-19)38(35,36)29-11-14-34-12-3-4-13-34/h5-10,15-17,29H,3-4,11-14H2,1-2H3,(H,30,31,33).
What are the key properties of 4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 536.63 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 59837804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).