4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C29H33ClN6O3S — CID 11599550

IUPAC4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(CCN4CCCC4)C(C)C)cc3)nc12
InChIInChI=1S/C29H33ClN6O3S/c1-19(2)36(15-14-35-12-4-5-13-35)40(38,39)24-9-6-22(7-10-24)31-29-32-28-20(3)16-21(17-27(28)33-34-29)25-18-23(37)8-11-26(25)30/h6-11,16-19,37H,4-5,12-15H2,1-3H3,(H,31,32,34)
InChIKeyKDTFQAJYJIGSFS-UHFFFAOYSA-N
MW581.14 g/mol
LogP5.60
Rot. Bonds9

About 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 11599550) has the molecular formula C29H33ClN6O3S and a molecular weight of 581.14 g/mol. Its IUPAC name is 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID11599550
Molecular FormulaC29H33ClN6O3S
Molecular Weight581.14 g/mol
Exact Mass580.20
IUPAC Name4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(CCN4CCCC4)C(C)C)cc3)nc12
InChIInChI=1S/C29H33ClN6O3S/c1-19(2)36(15-14-35-12-4-5-13-35)40(38,39)24-9-6-22(7-10-24)31-29-32-28-20(3)16-21(17-27(28)33-34-29)25-18-23(37)8-11-26(25)30/h6-11,16-19,37H,4-5,12-15H2,1-3H3,(H,31,32,34)
InChIKeyKDTFQAJYJIGSFS-UHFFFAOYSA-N
XLogP5.60
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.14
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(7-(6-chloro-2-fluoro-3-hydroxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 11307464
4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-methyl-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 11526872
4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-ethyl-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 11577746
4-(7-(2-bromo-5-hydroxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 11592328
4-Chloro-3-(5-methyl-3-((4-(2-pyrrolidin-1-ylethoxy)phenyl)amino)-1,2,4-benzotriazin-7-yl)phenol
CID 11712625
4-Chloro-3-(5-methyl-3-(4-(3-(pyrrolidin-1-yl)propyl)phenylamino)benzo[e][1,2,4]triazin-7-yl)phenol
CID 23661616
4-Chloro-3-(5-methyl-3-(4-(piperidin-4-ylsulfonyl)phenylamino)benzo[e][1,2,4]triazin-7-yl)phenol
CID 11569758
4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 11584678
4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-methyl-N-(2-morpholinoethyl)benzenesulfonamide
CID 11649873
4-(7-(2,6-dichloro-3-hydroxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 11678625
4-Chloro-3-(5-methyl-3-(4-(3-(pyrrolidin-1-yl)propylsulfonyl)phenylamino)benzo[e][1,2,4]triazin-7-yl)phenol
CID 11713575
4-(7-(2-Chloro-5-hydroxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)benzenesulfonamide
CID 44444045

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 11599550) is 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(CCN4CCCC4)C(C)C)cc3)nc12.
What is the InChIKey of 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is KDTFQAJYJIGSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O3S/c1-19(2)36(15-14-35-12-4-5-13-35)40(38,39)24-9-6-22(7-10-24)31-29-32-28-20(3)16-21(17-27(28)33-34-29)25-18-23(37)8-11-26(25)30/h6-11,16-19,37H,4-5,12-15H2,1-3H3,(H,31,32,34).
What are the key properties of 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 581.14 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 11599550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).