N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide

C20H27N3O3S — CID 113015961

IUPACN-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCCCCC3)nc2)cc1C
InChIInChI=1S/C20H27N3O3S/c1-15-13-19(16(2)12-18(15)26-3)27(24,25)22-17-8-9-20(21-14-17)23-10-6-4-5-7-11-23/h8-9,12-14,22H,4-7,10-11H2,1-3H3
InChIKeyHKRYNOMTOCTXOR-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.89
Rot. Bonds5

About N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide

N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide (PubChem CID 113015961) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
PubChem CID113015961
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCCCCC3)nc2)cc1C
InChIInChI=1S/C20H27N3O3S/c1-15-13-19(16(2)12-18(15)26-3)27(24,25)22-17-8-9-20(21-14-17)23-10-6-4-5-7-11-23/h8-9,12-14,22H,4-7,10-11H2,1-3H3
InChIKeyHKRYNOMTOCTXOR-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

N-[6-(azepan-1-yl)-3-pyridinyl]-2-methoxy-5-methylbenzenesulfonamide
CID 113015954
2,4-dimethoxy-N-(6-piperidin-1-yl-3-pyridinyl)benzenesulfonamide
CID 113010011
5-chloro-2-methoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzenesulfonamide
CID 113009843
4-methoxy-2,5-dimethyl-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 22576017
4-methoxy-2,5-dimethyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 113024403
4-methoxy-2,5-dimethyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 122354618
4-methoxy-2,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]benzenesulfonamide
CID 122299666
N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide
CID 113015975
4-methoxy-2,5-dimethyl-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 27475907
N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 113031119
N-[6-(dipropylamino)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 113015764
4-methoxy-2,5-dimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966585

Frequently Asked Questions

What is the IUPAC name of N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide (CID 113015961) is N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCCCCC3)nc2)cc1C.
What is the InChIKey of N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
The InChIKey is HKRYNOMTOCTXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-15-13-19(16(2)12-18(15)26-3)27(24,25)22-17-8-9-20(21-14-17)23-10-6-4-5-7-11-23/h8-9,12-14,22H,4-7,10-11H2,1-3H3.
What are the key properties of N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-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-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 113015961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).