tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate

C19H26ClN3O5S — CID 54752647

IUPACtert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCc1ccc2c(S(=O)(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc(Cl)c(O)c2n1
InChIInChI=1S/C19H26ClN3O5S/c1-12-7-8-13-15(11-14(20)17(24)16(13)21-12)29(26,27)23(6)10-9-22(5)18(25)28-19(2,3)4/h7-8,11,24H,9-10H2,1-6H3
InChIKeyKQRDAMLMEDPOOJ-UHFFFAOYSA-N
MW443.95 g/mol
LogP3.39
Rot. Bonds5

About tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 54752647) has the molecular formula C19H26ClN3O5S and a molecular weight of 443.95 g/mol. Its IUPAC name is tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID54752647
Molecular FormulaC19H26ClN3O5S
Molecular Weight443.95 g/mol
Exact Mass443.13
IUPAC Nametert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCc1ccc2c(S(=O)(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc(Cl)c(O)c2n1
InChIInChI=1S/C19H26ClN3O5S/c1-12-7-8-13-15(11-14(20)17(24)16(13)21-12)29(26,27)23(6)10-9-22(5)18(25)28-19(2,3)4/h7-8,11,24H,9-10H2,1-6H3
InChIKeyKQRDAMLMEDPOOJ-UHFFFAOYSA-N
XLogP3.39
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-Chloro-5-pyrrolidin-1-ylsulfonylquinolin-8-ol
CID 122440022
7-Chloro-8-hydroxyquinoline-5-sulfonic acid
CID 10083925
7-Chloro-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-quinolin-8-ol
CID 122442028
7-Chloro-8-hydroxy-2-methyl-quinoline-5-sulfonic acid
CID 21824655
7-Chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid
CID 87725233
7-Chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid
CID 87725234
7-Chloro-5-(2-methylpropylsulfonyl)quinolin-8-ol
CID 122439996
7-Chloro-5-propan-2-ylsulfonylquinolin-8-ol
CID 122440014
Tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate
CID 122441937
7-chloro-5-[(2S)-2-methylpyrrolidin-1-yl]sulfonylquinolin-8-ol
CID 122442014
7-chloro-5-[(2R)-2-methylpyrrolidin-1-yl]sulfonylquinolin-8-ol
CID 122442032
Tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 122442041

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate (CID 54752647) is tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate is Cc1ccc2c(S(=O)(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc(Cl)c(O)c2n1.
What is the InChIKey of tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is KQRDAMLMEDPOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O5S/c1-12-7-8-13-15(11-14(20)17(24)16(13)21-12)29(26,27)23(6)10-9-22(5)18(25)28-19(2,3)4/h7-8,11,24H,9-10H2,1-6H3.
What are the key properties of tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 443.95 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(7-chloro-8-hydroxy-2-methylquinolin-5-yl)sulfonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 54752647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).