4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide

C24H33N3O4S — CID 10004398

IUPAC4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide
SMILESCCCC(C)C1CNCCCN1C(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C24H33N3O4S/c1-4-7-18(2)23-17-25-14-6-15-27(23)24(28)19-8-5-9-20(16-19)26-32(29,30)22-12-10-21(31-3)11-13-22/h5,8-13,16,18,23,25-26H,4,6-7,14-15,17H2,1-3H3
InChIKeyGDUNQXCPPNOFQX-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.74
Rot. Bonds8

About 4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide

4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10004398) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide
PubChem CID10004398
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide
SMILESCCCC(C)C1CNCCCN1C(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C24H33N3O4S/c1-4-7-18(2)23-17-25-14-6-15-27(23)24(28)19-8-5-9-20(16-19)26-32(29,30)22-12-10-21(31-3)11-13-22/h5,8-13,16,18,23,25-26H,4,6-7,14-15,17H2,1-3H3
InChIKeyGDUNQXCPPNOFQX-UHFFFAOYSA-N
XLogP3.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide (CID 10004398) is 4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide is CCCC(C)C1CNCCCN1C(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of 4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is GDUNQXCPPNOFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-4-7-18(2)23-17-25-14-6-15-27(23)24(28)19-8-5-9-20(16-19)26-32(29,30)22-12-10-21(31-3)11-13-22/h5,8-13,16,18,23,25-26H,4,6-7,14-15,17H2,1-3H3.
What are the key properties of 4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide?
4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 459.61 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10004398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).