N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide

C24H29N3O5S — CID 3238418

IUPACN-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C24H29N3O5S/c28-23(19-8-7-9-20(18-19)33(30,31)27-14-16-32-17-15-27)25-22-11-4-3-10-21(22)24(29)26-12-5-1-2-6-13-26/h3-4,7-11,18H,1-2,5-6,12-17H2,(H,25,28)
InChIKeyMOBGQROCWDDYTR-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.98
Rot. Bonds5

About N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide

N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 3238418) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID3238418
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C24H29N3O5S/c28-23(19-8-7-9-20(18-19)33(30,31)27-14-16-32-17-15-27)25-22-11-4-3-10-21(22)24(29)26-12-5-1-2-6-13-26/h3-4,7-11,18H,1-2,5-6,12-17H2,(H,25,28)
InChIKeyMOBGQROCWDDYTR-UHFFFAOYSA-N
XLogP2.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide (CID 3238418) is N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide is O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is MOBGQROCWDDYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c28-23(19-8-7-9-20(18-19)33(30,31)27-14-16-32-17-15-27)25-22-11-4-3-10-21(22)24(29)26-12-5-1-2-6-13-26/h3-4,7-11,18H,1-2,5-6,12-17H2,(H,25,28).
What are the key properties of N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide?
N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 471.58 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 3238418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).