1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

C23H31N3O3S — CID 110201787

IUPAC1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCc1cccc(CN2CCCN(S(C)(=O)=O)C(c3ccccc3)CC(=O)NCC2)c1
InChIInChI=1S/C23H31N3O3S/c1-19-8-6-9-20(16-19)18-25-13-7-14-26(30(2,28)29)22(17-23(27)24-12-15-25)21-10-4-3-5-11-21/h3-6,8-11,16,22H,7,12-15,17-18H2,1-2H3,(H,24,27)
InChIKeyPOWUSQURZNKUQR-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.71
Rot. Bonds4

About 1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201787) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201787
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCc1cccc(CN2CCCN(S(C)(=O)=O)C(c3ccccc3)CC(=O)NCC2)c1
InChIInChI=1S/C23H31N3O3S/c1-19-8-6-9-20(16-19)18-25-13-7-14-26(30(2,28)29)22(17-23(27)24-12-15-25)21-10-4-3-5-11-21/h3-6,8-11,16,22H,7,12-15,17-18H2,1-2H3,(H,24,27)
InChIKeyPOWUSQURZNKUQR-UHFFFAOYSA-N
XLogP2.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-N,N'-bis(1-phenylethyl)propanediamide
CID 4437021
3-acetamido-N-cyclohexyl-N-methyl-3-phenylpropanamide
CID 4786488
2-[4-(Methanesulfonylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 11270347
2-[4-(Acetylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 23594222
2-[3-(Acetylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 44399492
2-[2-(Methanesulfonylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 44399584
N-(4-Amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzylisothiazolidine-3-carboxamide 1,1-dioxide
CID 66644716
D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
CID 25021183
N-benzyl-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 963779
N~1~-benzyl-N~2~-(methylsulfonyl)-N~2~-(2-phenylethyl)glycinamide
CID 963787
N-{3-[benzyl(isopropyl)amino]propyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3236804
N-{2-[benzyl(isopropyl)amino]ethyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3241559

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201787) is 1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is Cc1cccc(CN2CCCN(S(C)(=O)=O)C(c3ccccc3)CC(=O)NCC2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is POWUSQURZNKUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19-8-6-9-20(16-19)18-25-13-7-14-26(30(2,28)29)22(17-23(27)24-12-15-25)21-10-4-3-5-11-21/h3-6,8-11,16,22H,7,12-15,17-18H2,1-2H3,(H,24,27).
What are the key properties of 1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 429.59 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).