3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid

C33H47N3O6S — CID 68900299

IUPAC3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid
SMILESCc1ccc(S(=O)(=O)N(C(=O)CCN)C2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1.O=CO
InChIInChI=1S/C32H45N3O4S.CH2O2/c1-23(2)32(37)28-9-8-26-16-20-34(21-17-27(26)22-28)19-15-25-6-10-29(11-7-25)35(31(36)14-18-33)40(38,39)30-12-4-24(3)5-13-30;2-1-3/h4-5,8-9,12-13,22-23,25,29H,6-7,10-11,14-21,33H2,1-3H3;1H,(H,2,3)
InChIKeyQJHNTYSXYSCWPS-UHFFFAOYSA-N
MW613.82 g/mol
LogP4.45
Rot. Bonds10

About 3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid

3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid (PubChem CID 68900299) has the molecular formula C33H47N3O6S and a molecular weight of 613.82 g/mol. Its IUPAC name is 3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid.

Molecular Properties

Compound Name3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid
PubChem CID68900299
Molecular FormulaC33H47N3O6S
Molecular Weight613.82 g/mol
Exact Mass613.32
IUPAC Name3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid
SMILESCc1ccc(S(=O)(=O)N(C(=O)CCN)C2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1.O=CO
InChIInChI=1S/C32H45N3O4S.CH2O2/c1-23(2)32(37)28-9-8-26-16-20-34(21-17-27(26)22-28)19-15-25-6-10-29(11-7-25)35(31(36)14-18-33)40(38,39)30-12-4-24(3)5-13-30;2-1-3/h4-5,8-9,12-13,22-23,25,29H,6-7,10-11,14-21,33H2,1-3H3;1H,(H,2,3)
InChIKeyQJHNTYSXYSCWPS-UHFFFAOYSA-N
XLogP4.45
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.82
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid?
The IUPAC name of 3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid (CID 68900299) is 3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid.
What is the SMILES notation for 3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid?
The canonical SMILES for 3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid is Cc1ccc(S(=O)(=O)N(C(=O)CCN)C2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1.O=CO.
What is the InChIKey of 3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid?
The InChIKey is QJHNTYSXYSCWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4S.CH2O2/c1-23(2)32(37)28-9-8-26-16-20-34(21-17-27(26)22-28)19-15-25-6-10-29(11-7-25)35(31(36)14-18-33)40(38,39)30-12-4-24(3)5-13-30;2-1-3/h4-5,8-9,12-13,22-23,25,29H,6-7,10-11,14-21,33H2,1-3H3;1H,(H,2,3).
What are the key properties of 3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid?
3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid has a molecular weight of 613.82 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide;formic acid is sourced from PubChem (CID 68900299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).