N-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide

C20H27N3O2S — CID 113031108

IUPACN-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCCCCC3)cn2)c(C)c1
InChIInChI=1S/C20H27N3O2S/c1-15-12-16(2)20(17(3)13-15)26(24,25)22-19-9-8-18(14-21-19)23-10-6-4-5-7-11-23/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,21,22)
InChIKeyMCDAVRKYXSZJDO-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.19
Rot. Bonds4

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

N-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 113031108) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID113031108
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCCCCC3)cn2)c(C)c1
InChIInChI=1S/C20H27N3O2S/c1-15-12-16(2)20(17(3)13-15)26(24,25)22-19-9-8-18(14-21-19)23-10-6-4-5-7-11-23/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,21,22)
InChIKeyMCDAVRKYXSZJDO-UHFFFAOYSA-N
XLogP4.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 113031119
3,4-dimethyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 113024384
N-[5-(azepan-1-yl)-2-pyridinyl]-2-methoxy-5-methylbenzenesulfonamide
CID 113031113
4-fluoro-3-methyl-N-(5-piperidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 113024649
N-[5-(azepan-1-yl)-2-pyridinyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113031132
4-methoxy-2,5-dimethyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 113024403
2,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113025891
3-chloro-2-methyl-N-(5-piperidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 68842273
2-(dimethylsulfamoylamino)-5-pyrrolidin-1-ylpyridine
CID 113024377
4-methyl-N-[5-(4-methylpiperidin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113024884
5-ethyl-N-(5-piperidin-1-yl-2-pyridinyl)thiophene-2-sulfonamide
CID 113024663
4-fluoro-3-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113025897

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide (CID 113031108) is N-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCCCCC3)cn2)c(C)c1.
What is the InChIKey of N-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is MCDAVRKYXSZJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15-12-16(2)20(17(3)13-15)26(24,25)22-19-9-8-18(14-21-19)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]-2,4,6-trimethylbenzenesulfonamide?
N-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 373.52 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-yl)-2-pyridinyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 113031108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).