N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide

C16H20N2O4S3 — CID 1021996

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1
InChIInChI=1S/C16H20N2O4S3/c19-24(20,16-6-5-13-23-16)17-14-7-9-15(10-8-14)25(21,22)18-11-3-1-2-4-12-18/h5-10,13,17H,1-4,11-12H2
InChIKeyLQMYBZFCBXIKBN-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.11
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide

N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide (PubChem CID 1021996) has the molecular formula C16H20N2O4S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide
PubChem CID1021996
Molecular FormulaC16H20N2O4S3
Molecular Weight400.55 g/mol
Exact Mass400.06
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1
InChIInChI=1S/C16H20N2O4S3/c19-24(20,16-6-5-13-23-16)17-14-7-9-15(10-8-14)25(21,22)18-11-3-1-2-4-12-18/h5-10,13,17H,1-4,11-12H2
InChIKeyLQMYBZFCBXIKBN-UHFFFAOYSA-N
XLogP3.11
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide (CID 1021996) is N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide is O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is LQMYBZFCBXIKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S3/c19-24(20,16-6-5-13-23-16)17-14-7-9-15(10-8-14)25(21,22)18-11-3-1-2-4-12-18/h5-10,13,17H,1-4,11-12H2.
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 400.55 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 1021996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).