N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

C20H27N3O3S — CID 113031119

IUPACN-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCCCC2)cn1
InChIInChI=1S/C20H27N3O3S/c1-15-12-18(26-3)19(13-16(15)2)27(24,25)22-20-9-8-17(14-21-20)23-10-6-4-5-7-11-23/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,21,22)
InChIKeyQBJLQTIOXLELOL-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.89
Rot. Bonds5

About N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (PubChem CID 113031119) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
PubChem CID113031119
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCCCC2)cn1
InChIInChI=1S/C20H27N3O3S/c1-15-12-18(26-3)19(13-16(15)2)27(24,25)22-20-9-8-17(14-21-20)23-10-6-4-5-7-11-23/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,21,22)
InChIKeyQBJLQTIOXLELOL-UHFFFAOYSA-N
XLogP3.89
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2,5-dimethyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 113024403
N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-5-methylbenzenesulfonamide
CID 113031113
4-methoxy-2,5-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113025908
3,4-dimethyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 113024384
N-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide
CID 113031108
4-fluoro-3-methyl-N-(5-piperidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 113024649
3-chloro-2-methyl-N-(5-piperidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 68842273
2,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113025891
N-[5-(azepan-1-yl)-2-pyridinyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113031132
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 113015961
2-(dimethylsulfamoylamino)-5-pyrrolidin-1-ylpyridine
CID 113024377
2-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113025926

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (CID 113031119) is N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCCCC2)cn1.
What is the InChIKey of N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The InChIKey is QBJLQTIOXLELOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-15-12-18(26-3)19(13-16(15)2)27(24,25)22-20-9-8-17(14-21-20)23-10-6-4-5-7-11-23/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,21,22).
What are the key properties of N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide has a molecular weight of 389.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 113031119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).