tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate

C22H28N2O4S — CID 132517243

IUPACtert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CCCC(NC(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C22H28N2O4S/c1-16-11-13-17(14-12-16)29(26,27)24-15-7-9-19(18-8-5-6-10-20(18)24)23-21(25)28-22(2,3)4/h5-6,8,10-14,19H,7,9,15H2,1-4H3,(H,23,25)
InChIKeyRQLISQACIADENC-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate

tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate (PubChem CID 132517243) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
PubChem CID132517243
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Nametert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CCCC(NC(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C22H28N2O4S/c1-16-11-13-17(14-12-16)29(26,27)24-15-7-9-19(18-8-5-6-10-20(18)24)23-21(25)28-22(2,3)4/h5-6,8,10-14,19H,7,9,15H2,1-4H3,(H,23,25)
InChIKeyRQLISQACIADENC-UHFFFAOYSA-N
XLogP4.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid
CID 11175806
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 164817450
(5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 97352542
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate
CID 59400239
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
CID 59003141
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate
CID 151395000
(2S)-N-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55929659
(2R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 124726712
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate (CID 132517243) is tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate is Cc1ccc(S(=O)(=O)N2CCCC(NC(=O)OC(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate?
The InChIKey is RQLISQACIADENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-11-13-17(14-12-16)29(26,27)24-15-7-9-19(18-8-5-6-10-20(18)24)23-21(25)28-22(2,3)4/h5-6,8,10-14,19H,7,9,15H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate?
tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate has a molecular weight of 416.54 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate is sourced from PubChem (CID 132517243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).