N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide

C21H29N3O2S — CID 113015975

IUPACN-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C21H29N3O2S/c1-21(2,3)17-8-11-19(12-9-17)27(25,26)23-18-10-13-20(22-16-18)24-14-6-4-5-7-15-24/h8-13,16,23H,4-7,14-15H2,1-3H3
InChIKeySMCUGJGKFZXHNA-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.56
Rot. Bonds4

About N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide

N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide (PubChem CID 113015975) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide
PubChem CID113015975
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C21H29N3O2S/c1-21(2,3)17-8-11-19(12-9-17)27(25,26)23-18-10-13-20(22-16-18)24-14-6-4-5-7-15-24/h8-13,16,23H,4-7,14-15H2,1-3H3
InChIKeySMCUGJGKFZXHNA-UHFFFAOYSA-N
XLogP4.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[6-(azepan-1-yl)-3-pyridinyl]sulfamoyl]phenyl]acetamide
CID 113015969
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
2,4-dimethoxy-N-(6-piperidin-1-yl-3-pyridinyl)benzenesulfonamide
CID 113010011
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 113015961
N-[6-(azepan-1-yl)-3-pyridinyl]-2-methoxy-5-methylbenzenesulfonamide
CID 113015954
4-fluoro-N-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]benzenesulfonamide
CID 113011178
4-(benzenesulfonamido)-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 30217600
N-[6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 69144677
N-[6-(azepan-1-yl)-3-pyridinyl]butane-1-sulfonamide
CID 113015936
N-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide
CID 113011180
4-ethyl-N-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]benzenesulfonamide
CID 113011184
5-chloro-2-methoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzenesulfonamide
CID 113009843

Frequently Asked Questions

What is the IUPAC name of N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide (CID 113015975) is N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)nc2)cc1.
What is the InChIKey of N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is SMCUGJGKFZXHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-21(2,3)17-8-11-19(12-9-17)27(25,26)23-18-10-13-20(22-16-18)24-14-6-4-5-7-15-24/h8-13,16,23H,4-7,14-15H2,1-3H3.
What are the key properties of N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide?
N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(azepan-1-yl)-3-pyridinyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 113015975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).