4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol

C27H28ClN5O3S — CID 11713575

IUPAC4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12
InChIInChI=1S/C27H28ClN5O3S/c1-18-15-19(23-17-21(34)7-10-24(23)28)16-25-26(18)30-27(32-31-25)29-20-5-8-22(9-6-20)37(35,36)14-4-13-33-11-2-3-12-33/h5-10,15-17,34H,2-4,11-14H2,1H3,(H,29,30,32)
InChIKeyRCZHVXSTTOXWRM-UHFFFAOYSA-N
MW538.07 g/mol
LogP5.36
Rot. Bonds8

About 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol

4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol (PubChem CID 11713575) has the molecular formula C27H28ClN5O3S and a molecular weight of 538.07 g/mol. Its IUPAC name is 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol
PubChem CID11713575
Molecular FormulaC27H28ClN5O3S
Molecular Weight538.07 g/mol
Exact Mass537.16
IUPAC Name4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12
InChIInChI=1S/C27H28ClN5O3S/c1-18-15-19(23-17-21(34)7-10-24(23)28)16-25-26(18)30-27(32-31-25)29-20-5-8-22(9-6-20)37(35,36)14-4-13-33-11-2-3-12-33/h5-10,15-17,34H,2-4,11-14H2,1H3,(H,29,30,32)
InChIKeyRCZHVXSTTOXWRM-UHFFFAOYSA-N
XLogP5.36
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol?
The IUPAC name of 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol (CID 11713575) is 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol.
What is the SMILES notation for 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol?
The canonical SMILES for 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol is Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12.
What is the InChIKey of 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol?
The InChIKey is RCZHVXSTTOXWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3S/c1-18-15-19(23-17-21(34)7-10-24(23)28)16-25-26(18)30-27(32-31-25)29-20-5-8-22(9-6-20)37(35,36)14-4-13-33-11-2-3-12-33/h5-10,15-17,34H,2-4,11-14H2,1H3,(H,29,30,32).
What are the key properties of 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol?
4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol has a molecular weight of 538.07 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol is sourced from PubChem (CID 11713575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).