7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine

C27H27Cl2N5O2S — CID 11606475

IUPAC7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12
InChIInChI=1S/C27H27Cl2N5O2S/c1-18-16-19(25-22(28)6-4-7-23(25)29)17-24-26(18)31-27(33-32-24)30-20-8-10-21(11-9-20)37(35,36)15-5-14-34-12-2-3-13-34/h4,6-11,16-17H,2-3,5,12-15H2,1H3,(H,30,31,33)
InChIKeyMPVPFINAVYOCKM-UHFFFAOYSA-N
MW556.52 g/mol
LogP6.31
Rot. Bonds8

About 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine

7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine (PubChem CID 11606475) has the molecular formula C27H27Cl2N5O2S and a molecular weight of 556.52 g/mol. Its IUPAC name is 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound Name7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine
PubChem CID11606475
Molecular FormulaC27H27Cl2N5O2S
Molecular Weight556.52 g/mol
Exact Mass555.13
IUPAC Name7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12
InChIInChI=1S/C27H27Cl2N5O2S/c1-18-16-19(25-22(28)6-4-7-23(25)29)17-24-26(18)31-27(33-32-24)30-20-8-10-21(11-9-20)37(35,36)15-5-14-34-12-2-3-13-34/h4,6-11,16-17H,2-3,5,12-15H2,1H3,(H,30,31,33)
InChIKeyMPVPFINAVYOCKM-UHFFFAOYSA-N
XLogP6.31
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.52
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine (CID 11606475) is 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine is Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12.
What is the InChIKey of 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is MPVPFINAVYOCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O2S/c1-18-16-19(25-22(28)6-4-7-23(25)29)17-24-26(18)31-27(33-32-24)30-20-8-10-21(11-9-20)37(35,36)15-5-14-34-12-2-3-13-34/h4,6-11,16-17H,2-3,5,12-15H2,1H3,(H,30,31,33).
What are the key properties of 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine?
7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 556.52 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 11606475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).