N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide

C20H25N3O5S2 — CID 1010230

IUPACN-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C20H25N3O5S2/c1-16(24)21-17-6-10-19(11-7-17)29(25,26)22-18-8-12-20(13-9-18)30(27,28)23-14-4-2-3-5-15-23/h6-13,22H,2-5,14-15H2,1H3,(H,21,24)
InChIKeyVKEGBGHZLZJTMI-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.01
Rot. Bonds6

About N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide

N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide (PubChem CID 1010230) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide
PubChem CID1010230
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC NameN-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C20H25N3O5S2/c1-16(24)21-17-6-10-19(11-7-17)29(25,26)22-18-8-12-20(13-9-18)30(27,28)23-14-4-2-3-5-15-23/h6-13,22H,2-5,14-15H2,1H3,(H,21,24)
InChIKeyVKEGBGHZLZJTMI-UHFFFAOYSA-N
XLogP3.01
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide (CID 1010230) is N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide?
The InChIKey is VKEGBGHZLZJTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-16(24)21-17-6-10-19(11-7-17)29(25,26)22-18-8-12-20(13-9-18)30(27,28)23-14-4-2-3-5-15-23/h6-13,22H,2-5,14-15H2,1H3,(H,21,24).
What are the key properties of N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide?
N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide has a molecular weight of 451.57 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 1010230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).