3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide

C32H45N3O4S — CID 68900296

IUPAC3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NC2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1
InChIInChI=1S/C32H45N3O4S/c1-23(2)32(37)28-9-8-26-16-20-35(21-17-27(26)22-28)19-15-25-6-10-29(11-7-25)34-31(36)14-18-33-40(38,39)30-12-4-24(3)5-13-30/h4-5,8-9,12-13,22-23,25,29,33H,6-7,10-11,14-21H2,1-3H3,(H,34,36)
InChIKeyHRGSNLQBLWVTCZ-UHFFFAOYSA-N
MW567.80 g/mol
LogP4.67
Rot. Bonds11

About 3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide

3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide (PubChem CID 68900296) has the molecular formula C32H45N3O4S and a molecular weight of 567.80 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide
PubChem CID68900296
Molecular FormulaC32H45N3O4S
Molecular Weight567.80 g/mol
Exact Mass567.31
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NC2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1
InChIInChI=1S/C32H45N3O4S/c1-23(2)32(37)28-9-8-26-16-20-35(21-17-27(26)22-28)19-15-25-6-10-29(11-7-25)34-31(36)14-18-33-40(38,39)30-12-4-24(3)5-13-30/h4-5,8-9,12-13,22-23,25,29,33H,6-7,10-11,14-21H2,1-3H3,(H,34,36)
InChIKeyHRGSNLQBLWVTCZ-UHFFFAOYSA-N
XLogP4.67
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.80
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide (CID 68900296) is 3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide?
The InChIKey is HRGSNLQBLWVTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4S/c1-23(2)32(37)28-9-8-26-16-20-35(21-17-27(26)22-28)19-15-25-6-10-29(11-7-25)34-31(36)14-18-33-40(38,39)30-12-4-24(3)5-13-30/h4-5,8-9,12-13,22-23,25,29,33H,6-7,10-11,14-21H2,1-3H3,(H,34,36).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide?
3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide has a molecular weight of 567.80 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide is sourced from PubChem (CID 68900296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).