N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide

C21H28N2O5S2 — CID 29099743

IUPACN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1
InChIInChI=1S/C21H28N2O5S2/c1-3-17-8-10-18(11-9-17)29(24,25)22-20-16-19(12-13-21(20)28-2)30(26,27)23-14-6-4-5-7-15-23/h8-13,16,22H,3-7,14-15H2,1-2H3
InChIKeyWNUTUDVWDGHFJF-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.62
Rot. Bonds7

About N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide (PubChem CID 29099743) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide
PubChem CID29099743
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1
InChIInChI=1S/C21H28N2O5S2/c1-3-17-8-10-18(11-9-17)29(24,25)22-20-16-19(12-13-21(20)28-2)30(26,27)23-14-6-4-5-7-15-23/h8-13,16,22H,3-7,14-15H2,1-2H3
InChIKeyWNUTUDVWDGHFJF-UHFFFAOYSA-N
XLogP3.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide
CID 4968859
3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 46772852
1-(4-chlorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide
CID 99949913
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6499996
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-3-sulfonamide
CID 166184500
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-2-sulfonamide
CID 166348760
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
CID 100691399
4-ethyl-N-(2-methoxy-5-propylphenyl)benzenesulfonamide
CID 142273724
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55362628

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide (CID 29099743) is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide?
The InChIKey is WNUTUDVWDGHFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-3-17-8-10-18(11-9-17)29(24,25)22-20-16-19(12-13-21(20)28-2)30(26,27)23-14-6-4-5-7-15-23/h8-13,16,22H,3-7,14-15H2,1-2H3.
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide?
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide has a molecular weight of 452.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 29099743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).