3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide

C26H31N3O5S — CID 24684324

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C26H31N3O5S/c30-24(27-22-10-5-21(6-11-22)19-29-25(31)15-16-26(29)32)14-9-20-7-12-23(13-8-20)35(33,34)28-17-3-1-2-4-18-28/h5-8,10-13H,1-4,9,14-19H2,(H,27,30)
InChIKeyPTYHZJNXONPBAA-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.47
Rot. Bonds8

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide (PubChem CID 24684324) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide
PubChem CID24684324
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C26H31N3O5S/c30-24(27-22-10-5-21(6-11-22)19-29-25(31)15-16-26(29)32)14-9-20-7-12-23(13-8-20)35(33,34)28-17-3-1-2-4-18-28/h5-8,10-13H,1-4,9,14-19H2,(H,27,30)
InChIKeyPTYHZJNXONPBAA-UHFFFAOYSA-N
XLogP3.47
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7819713
N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27700420
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide
CID 55802239
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide
CID 38255263
N-(6-amino-3-pyridinyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 119515432
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 99968197
3-(4-tert-butylphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide
CID 46568652
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 26921911

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide (CID 24684324) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide?
The InChIKey is PTYHZJNXONPBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c30-24(27-22-10-5-21(6-11-22)19-29-25(31)15-16-26(29)32)14-9-20-7-12-23(13-8-20)35(33,34)28-17-3-1-2-4-18-28/h5-8,10-13H,1-4,9,14-19H2,(H,27,30).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide has a molecular weight of 497.62 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide is sourced from PubChem (CID 24684324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).