N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide

C23H31N3O4S — CID 55917647

IUPACN-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)CCNS(=O)(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-18-5-6-19(2)22(17-18)31(28,29)24-12-11-23(27)26-14-4-13-25(15-16-26)20-7-9-21(30-3)10-8-20/h5-10,17,24H,4,11-16H2,1-3H3
InChIKeyDEVJIMMTJMXABM-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.72
Rot. Bonds7

About N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide

N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 55917647) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
PubChem CID55917647
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)CCNS(=O)(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-18-5-6-19(2)22(17-18)31(28,29)24-12-11-23(27)26-14-4-13-25(15-16-26)20-7-9-21(30-3)10-8-20/h5-10,17,24H,4,11-16H2,1-3H3
InChIKeyDEVJIMMTJMXABM-UHFFFAOYSA-N
XLogP2.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55956692
4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 3331081
2-amino-5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyridine-3-sulfonamide
CID 24789930
2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718882
1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 18104419
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 35509180
N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55955544
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 134017400
N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
CID 55588409
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide (CID 55917647) is N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide is COc1ccc(N2CCCN(C(=O)CCNS(=O)(=O)c3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is DEVJIMMTJMXABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-18-5-6-19(2)22(17-18)31(28,29)24-12-11-23(27)26-14-4-13-25(15-16-26)20-7-9-21(30-3)10-8-20/h5-10,17,24H,4,11-16H2,1-3H3.
What are the key properties of N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 55917647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).