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

C32H45N3O4S — CID 69435476

IUPACN-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CCNC2CCC(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)33-18-14-31(36)34-40(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)
InChIKeyUQFHZAIHYIIECS-UHFFFAOYSA-N
MW567.80 g/mol
LogP4.67
Rot. Bonds11

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

N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide (PubChem CID 69435476) has the molecular formula C32H45N3O4S and a molecular weight of 567.80 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide
PubChem CID69435476
Molecular FormulaC32H45N3O4S
Molecular Weight567.80 g/mol
Exact Mass567.31
IUPAC NameN-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CCNC2CCC(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)33-18-14-31(36)34-40(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)
InChIKeyUQFHZAIHYIIECS-UHFFFAOYSA-N
XLogP4.67
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
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 ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide (CID 69435476) is N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide is Cc1ccc(S(=O)(=O)NC(=O)CCNC2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide?
The InChIKey is UQFHZAIHYIIECS-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)33-18-14-31(36)34-40(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 N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide?
N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide has a molecular weight of 567.80 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide is sourced from PubChem (CID 69435476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).