tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C22H28N2O4S — CID 169371783

IUPACtert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C22H28N2O4S/c1-16-5-9-20(10-6-16)29(26,27)23-19-8-7-17-11-13-24(14-12-18(17)15-19)21(25)28-22(2,3)4/h5-10,15,23H,11-14H2,1-4H3
InChIKeyMZFKSOCNCZNBRT-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 169371783) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID169371783
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Nametert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C22H28N2O4S/c1-16-5-9-20(10-6-16)29(26,27)23-19-8-7-17-11-13-24(14-12-18(17)15-19)21(25)28-22(2,3)4/h5-10,15,23H,11-14H2,1-4H3
InChIKeyMZFKSOCNCZNBRT-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 169371783) is tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is MZFKSOCNCZNBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-5-9-20(10-6-16)29(26,27)23-19-8-7-17-11-13-24(14-12-18(17)15-19)21(25)28-22(2,3)4/h5-10,15,23H,11-14H2,1-4H3.
What are the key properties of tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 416.54 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 169371783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).