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

C28H31ClN6O3S — CID 59837749

IUPAC4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccc(Cl)c(-c2cc(C)c3nc(Nc4ccc(S(=O)(=O)NCCN5CCCC5)cc4)nnc3c2)c1C
InChIInChI=1S/C28H31ClN6O3S/c1-18-16-20(26-19(2)25(38-3)11-10-23(26)29)17-24-27(18)32-28(34-33-24)31-21-6-8-22(9-7-21)39(36,37)30-12-15-35-13-4-5-14-35/h6-11,16-17,30H,4-5,12-15H2,1-3H3,(H,31,32,34)
InChIKeyRKFUYCSBIVWUKB-UHFFFAOYSA-N
MW567.12 g/mol
LogP5.09
Rot. Bonds9

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

4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 59837749) has the molecular formula C28H31ClN6O3S and a molecular weight of 567.12 g/mol. Its IUPAC name is 4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID59837749
Molecular FormulaC28H31ClN6O3S
Molecular Weight567.12 g/mol
Exact Mass566.19
IUPAC Name4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccc(Cl)c(-c2cc(C)c3nc(Nc4ccc(S(=O)(=O)NCCN5CCCC5)cc4)nnc3c2)c1C
InChIInChI=1S/C28H31ClN6O3S/c1-18-16-20(26-19(2)25(38-3)11-10-23(26)29)17-24-27(18)32-28(34-33-24)31-21-6-8-22(9-7-21)39(36,37)30-12-15-35-13-4-5-14-35/h6-11,16-17,30H,4-5,12-15H2,1-3H3,(H,31,32,34)
InChIKeyRKFUYCSBIVWUKB-UHFFFAOYSA-N
XLogP5.09
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.12
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 68981051
4-[[7-(5-cyano-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 11713440
7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine
CID 11606475
3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 68980151
CID 89367644
CID 89367644
3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 59837738
4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59837804
4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 11526872
N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 23661629
3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol
CID 46178431
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;hydrochloride
CID 68984683
4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 90129565

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 59837749) is 4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is COc1ccc(Cl)c(-c2cc(C)c3nc(Nc4ccc(S(=O)(=O)NCCN5CCCC5)cc4)nnc3c2)c1C.
What is the InChIKey of 4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is RKFUYCSBIVWUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O3S/c1-18-16-20(26-19(2)25(38-3)11-10-23(26)29)17-24-27(18)32-28(34-33-24)31-21-6-8-22(9-7-21)39(36,37)30-12-15-35-13-4-5-14-35/h6-11,16-17,30H,4-5,12-15H2,1-3H3,(H,31,32,34).
What are the key properties of 4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 567.12 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 59837749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).