tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate

C20H25N3O4S — CID 59400239

IUPACtert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1Cc2ccccc2N(S(=O)(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)27-19(24)22-16-12-14-6-4-5-7-18(14)23(13-16)28(25,26)17-10-8-15(21)9-11-17/h4-11,16H,12-13,21H2,1-3H3,(H,22,24)
InChIKeyLASWZZQZBNXFKT-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate

tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate (PubChem CID 59400239) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate
PubChem CID59400239
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nametert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1Cc2ccccc2N(S(=O)(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)27-19(24)22-16-12-14-6-4-5-7-18(14)23(13-16)28(25,26)17-10-8-15(21)9-11-17/h4-11,16H,12-13,21H2,1-3H3,(H,22,24)
InChIKeyLASWZZQZBNXFKT-UHFFFAOYSA-N
XLogP2.91
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;1-phenyl-3,4-dihydro-2H-quinolin-3-amine
CID 161187863
tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate
CID 91230280
N-[1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235834
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
CID 118185251
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]carbamate
CID 134952104
1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126480885
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
CID 132517243
3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid
CID 154743631

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate (CID 59400239) is tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate is CC(C)(C)OC(=O)NC1Cc2ccccc2N(S(=O)(=O)c2ccc(N)cc2)C1.
What is the InChIKey of tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate?
The InChIKey is LASWZZQZBNXFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(2,3)27-19(24)22-16-12-14-6-4-5-7-18(14)23(13-16)28(25,26)17-10-8-15(21)9-11-17/h4-11,16H,12-13,21H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate?
tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate has a molecular weight of 403.50 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate is sourced from PubChem (CID 59400239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).