N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide

C21H28N2O5S2 — CID 100506208

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1C
InChIInChI=1S/C21H28N2O5S2/c1-16-17(2)21(13-12-20(16)28-3)29(24,25)22-18-8-10-19(11-9-18)30(26,27)23-14-6-4-5-7-15-23/h8-13,22H,4-7,14-15H2,1-3H3
InChIKeyMVJNURRJAUWHNT-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.68
Rot. Bonds6

About N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide (PubChem CID 100506208) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
PubChem CID100506208
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1C
InChIInChI=1S/C21H28N2O5S2/c1-16-17(2)21(13-12-20(16)28-3)29(24,25)22-18-8-10-19(11-9-18)30(26,27)23-14-6-4-5-7-15-23/h8-13,22H,4-7,14-15H2,1-3H3
InChIKeyMVJNURRJAUWHNT-UHFFFAOYSA-N
XLogP3.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2,3-dimethyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 100516902
N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methoxyquinoline-5-sulfonamide
CID 167755588
1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane
CID 6472720
4-[(4-methoxy-2,3-dimethylphenyl)sulfonylamino]benzoic acid
CID 15944036
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 100512130
4-methoxy-3-(2-oxopyrrolidin-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 46763903
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
4-bromo-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1274641

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide (CID 100506208) is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1C.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The InChIKey is MVJNURRJAUWHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-16-17(2)21(13-12-20(16)28-3)29(24,25)22-18-8-10-19(11-9-18)30(26,27)23-14-6-4-5-7-15-23/h8-13,22H,4-7,14-15H2,1-3H3.
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide has a molecular weight of 452.60 g/mol, XLogP of 3.68, 6 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]-4-methoxy-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 100506208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).