tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid

C21H29ClN4O4S — CID 118893551

IUPACtert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid
SMILESC[C@@H](c1cc2cccc(Cl)c2nc1N1CCN(S(C)(=O)=O)CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H29ClN4O4S/c1-14(26(20(27)28)21(2,3)4)16-13-15-7-6-8-17(22)18(15)23-19(16)24-9-11-25(12-10-24)31(5,29)30/h6-8,13-14H,9-12H2,1-5H3,(H,27,28)/t14-/m0/s1
InChIKeyBEOLGJFBOATPQJ-AWEZNQCLSA-N
MW469.01 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid

tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid (PubChem CID 118893551) has the molecular formula C21H29ClN4O4S and a molecular weight of 469.01 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid
PubChem CID118893551
Molecular FormulaC21H29ClN4O4S
Molecular Weight469.01 g/mol
Exact Mass468.16
IUPAC Nametert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid
SMILESC[C@@H](c1cc2cccc(Cl)c2nc1N1CCN(S(C)(=O)=O)CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H29ClN4O4S/c1-14(26(20(27)28)21(2,3)4)16-13-15-7-6-8-17(22)18(15)23-19(16)24-9-11-25(12-10-24)31(5,29)30/h6-8,13-14H,9-12H2,1-5H3,(H,27,28)/t14-/m0/s1
InChIKeyBEOLGJFBOATPQJ-AWEZNQCLSA-N
XLogP3.81
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid
CID 90300949
1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid
CID 66777049
1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid
CID 66776429
1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
CID 91664415
[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
CID 66776677
[(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid
CID 66776722
3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 107062567
1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
CID 46899087
4-[3-(1-aminoethyl)-8-chloroquinolin-2-yl]piperazin-2-one
CID 66580191
2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid
CID 118893593
N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide
CID 52939250
1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone
CID 52939252

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid (CID 118893551) is tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid is C[C@@H](c1cc2cccc(Cl)c2nc1N1CCN(S(C)(=O)=O)CC1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid?
The InChIKey is BEOLGJFBOATPQJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29ClN4O4S/c1-14(26(20(27)28)21(2,3)4)16-13-15-7-6-8-17(22)18(15)23-19(16)24-9-11-25(12-10-24)31(5,29)30/h6-8,13-14H,9-12H2,1-5H3,(H,27,28)/t14-/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid?
tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid has a molecular weight of 469.01 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid is sourced from PubChem (CID 118893551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).