3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide

C29H46N4O10S2 — CID 15728778

IUPAC3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCCN2CCCN(CCCNS(=O)(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C29H46N4O10S2/c1-38-24-18-22(19-25(39-2)28(24)42-5)44(34,35)30-10-7-12-32-14-9-15-33(17-16-32)13-8-11-31-45(36,37)23-20-26(40-3)29(43-6)27(21-23)41-4/h18-21,30-31H,7-17H2,1-6H3
InChIKeyZGOWGBDUDQUNJQ-UHFFFAOYSA-N
MW674.84 g/mol
LogP1.78
Rot. Bonds18

About 3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide

3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide (PubChem CID 15728778) has the molecular formula C29H46N4O10S2 and a molecular weight of 674.84 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide
PubChem CID15728778
Molecular FormulaC29H46N4O10S2
Molecular Weight674.84 g/mol
Exact Mass674.27
IUPAC Name3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCCN2CCCN(CCCNS(=O)(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C29H46N4O10S2/c1-38-24-18-22(19-25(39-2)28(24)42-5)44(34,35)30-10-7-12-32-14-9-15-33(17-16-32)13-8-11-31-45(36,37)23-20-26(40-3)29(43-6)27(21-23)41-4/h18-21,30-31H,7-17H2,1-6H3
InChIKeyZGOWGBDUDQUNJQ-UHFFFAOYSA-N
XLogP1.78
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline
CID 15728776
4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 100546802
3,4-dimethoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 8844162
2-methoxy-5-(3-pyrrolidin-1-ylpropylsulfamoyl)benzamide
CID 53499321
N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 100759913
3,5-dimethoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994383
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
CID 15227840
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethoxybenzenesulfonamide
CID 42388939
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxybenzenesulfonamide
CID 110445870
4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 99839771
2-methoxy-N-methyl-5-[3-(4-methylpiperazin-1-yl)propylsulfamoyl]benzamide
CID 99971694

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide (CID 15728778) is 3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide is COc1cc(S(=O)(=O)NCCCN2CCCN(CCCNS(=O)(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide?
The InChIKey is ZGOWGBDUDQUNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O10S2/c1-38-24-18-22(19-25(39-2)28(24)42-5)44(34,35)30-10-7-12-32-14-9-15-33(17-16-32)13-8-11-31-45(36,37)23-20-26(40-3)29(43-6)27(21-23)41-4/h18-21,30-31H,7-17H2,1-6H3.
What are the key properties of 3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide?
3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide has a molecular weight of 674.84 g/mol, XLogP of 1.78, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 15728778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).