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

C32H45N3O4S — CID 68900300

IUPAC3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide
SMILESCc1ccc(S(=O)(=O)N(C(=O)CCN)C2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1
InChIInChI=1S/C32H45N3O4S/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/h4-5,8-9,12-13,22-23,25,29H,6-7,10-11,14-21,33H2,1-3H3
InChIKeySVIXZLFLLVUREI-UHFFFAOYSA-N
MW567.80 g/mol
LogP4.75
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

3-amino-N-(4-methylphenyl)sulfonyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide (PubChem CID 68900300) has the molecular formula C32H45N3O4S and a molecular weight of 567.80 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.

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
PubChem CID68900300
Molecular FormulaC32H45N3O4S
Molecular Weight567.80 g/mol
Exact Mass567.31
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
SMILESCc1ccc(S(=O)(=O)N(C(=O)CCN)C2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1
InChIInChI=1S/C32H45N3O4S/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/h4-5,8-9,12-13,22-23,25,29H,6-7,10-11,14-21,33H2,1-3H3
InChIKeySVIXZLFLLVUREI-UHFFFAOYSA-N
XLogP4.75
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.80
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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?
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 (CID 68900300) 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.
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?
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 is Cc1ccc(S(=O)(=O)N(C(=O)CCN)C2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1.
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?
The InChIKey is SVIXZLFLLVUREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4S/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/h4-5,8-9,12-13,22-23,25,29H,6-7,10-11,14-21,33H2,1-3H3.
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?
3-amino-N-(4-methylphenyl)sulfonyl-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 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 68900300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).