N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide

C29H35N3O3S — CID 46882349

IUPACN-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cccc(NC(C)=O)c2)CC3)cc1
InChIInChI=1S/C29H35N3O3S/c1-3-4-6-23-9-13-29(14-10-23)36(34,35)31-28-12-11-25-15-17-32(18-16-26(25)20-28)21-24-7-5-8-27(19-24)30-22(2)33/h5,7-14,19-20,31H,3-4,6,15-18,21H2,1-2H3,(H,30,33)
InChIKeyJWVAOOHPEPQNQV-UHFFFAOYSA-N
MW505.68 g/mol
LogP5.39
Rot. Bonds9

About N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide

N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide (PubChem CID 46882349) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide
PubChem CID46882349
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC NameN-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cccc(NC(C)=O)c2)CC3)cc1
InChIInChI=1S/C29H35N3O3S/c1-3-4-6-23-9-13-29(14-10-23)36(34,35)31-28-12-11-25-15-17-32(18-16-26(25)20-28)21-24-7-5-8-27(19-24)30-22(2)33/h5,7-14,19-20,31H,3-4,6,15-18,21H2,1-2H3,(H,30,33)
InChIKeyJWVAOOHPEPQNQV-UHFFFAOYSA-N
XLogP5.39
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide (CID 46882349) is N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide is CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cccc(NC(C)=O)c2)CC3)cc1.
What is the InChIKey of N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide?
The InChIKey is JWVAOOHPEPQNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-3-4-6-23-9-13-29(14-10-23)36(34,35)31-28-12-11-25-15-17-32(18-16-26(25)20-28)21-24-7-5-8-27(19-24)30-22(2)33/h5,7-14,19-20,31H,3-4,6,15-18,21H2,1-2H3,(H,30,33).
What are the key properties of N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide?
N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide has a molecular weight of 505.68 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-[(4-butylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 46882349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).