N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide

C22H23N3O3S2 — CID 1323359

IUPACN-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1ccccc1
InChIInChI=1S/C22H23N3O3S2/c26-21(18-8-4-3-5-9-18)24-22-23-20(16-29-22)17-10-12-19(13-11-17)30(27,28)25-14-6-1-2-7-15-25/h3-5,8-13,16H,1-2,6-7,14-15H2,(H,23,24,26)
InChIKeyNIRHFDRKBJNONG-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.63
Rot. Bonds5

About N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide

N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 1323359) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide
PubChem CID1323359
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC NameN-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1ccccc1
InChIInChI=1S/C22H23N3O3S2/c26-21(18-8-4-3-5-9-18)24-22-23-20(16-29-22)17-10-12-19(13-11-17)30(27,28)25-14-6-1-2-7-15-25/h3-5,8-13,16H,1-2,6-7,14-15H2,(H,23,24,26)
InChIKeyNIRHFDRKBJNONG-UHFFFAOYSA-N
XLogP4.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide (CID 1323359) is N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1ccccc1.
What is the InChIKey of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is NIRHFDRKBJNONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c26-21(18-8-4-3-5-9-18)24-22-23-20(16-29-22)17-10-12-19(13-11-17)30(27,28)25-14-6-1-2-7-15-25/h3-5,8-13,16H,1-2,6-7,14-15H2,(H,23,24,26).
What are the key properties of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 441.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 1323359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).