3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide

C23H31N3O5S — CID 10027324

IUPAC3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide
SMILESCCCN1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)c2)CC1
InChIInChI=1S/C23H31N3O5S/c1-4-11-25-12-6-13-26(15-14-25)23(27)18-7-5-8-19(16-18)24-32(28,29)20-9-10-21(30-2)22(17-20)31-3/h5,7-10,16-17,24H,4,6,11-15H2,1-3H3
InChIKeyNRNXLSQKXIWBQZ-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.06
Rot. Bonds8

About 3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide

3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10027324) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide
PubChem CID10027324
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide
SMILESCCCN1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)c2)CC1
InChIInChI=1S/C23H31N3O5S/c1-4-11-25-12-6-13-26(15-14-25)23(27)18-7-5-8-19(16-18)24-32(28,29)20-9-10-21(30-2)22(17-20)31-3/h5,7-10,16-17,24H,4,6,11-15H2,1-3H3
InChIKeyNRNXLSQKXIWBQZ-UHFFFAOYSA-N
XLogP3.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide (CID 10027324) is 3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide is CCCN1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)c2)CC1.
What is the InChIKey of 3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is NRNXLSQKXIWBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-4-11-25-12-6-13-26(15-14-25)23(27)18-7-5-8-19(16-18)24-32(28,29)20-9-10-21(30-2)22(17-20)31-3/h5,7-10,16-17,24H,4,6,11-15H2,1-3H3.
What are the key properties of 3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide?
3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 461.58 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10027324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).