N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide

C21H28N4O3S — CID 42857319

IUPACN-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C21H28N4O3S/c1-21(2,3)20(26)23-17-10-11-19(22-16-17)24-12-7-13-25(15-14-24)29(27,28)18-8-5-4-6-9-18/h4-6,8-11,16H,7,12-15H2,1-3H3,(H,23,26)
InChIKeyLUHNOEPCWNCKEO-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.97
Rot. Bonds4

About N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide

N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 42857319) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
PubChem CID42857319
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C21H28N4O3S/c1-21(2,3)20(26)23-17-10-11-19(22-16-17)24-12-7-13-25(15-14-24)29(27,28)18-8-5-4-6-9-18/h4-6,8-11,16H,7,12-15H2,1-3H3,(H,23,26)
InChIKeyLUHNOEPCWNCKEO-UHFFFAOYSA-N
XLogP2.97
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(azepan-1-yl)-3-pyridinyl]-2,2-dimethylpropanamide
CID 113015875
2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857314
N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 46053907
2,2-dimethyl-N-(6-morpholin-4-yl-3-pyridinyl)propanamide
CID 11391397
2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide
CID 46053898
3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 24592308
3-chloro-2,2-dimethyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
CID 63679043
1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1484987
3-[4-(benzenesulfonyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 7287685
4-(benzenesulfonamido)-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 30217600
N-[6-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 42856893

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide (CID 42857319) is N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)nc1.
What is the InChIKey of N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is LUHNOEPCWNCKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-21(2,3)20(26)23-17-10-11-19(22-16-17)24-12-7-13-25(15-14-24)29(27,28)18-8-5-4-6-9-18/h4-6,8-11,16H,7,12-15H2,1-3H3,(H,23,26).
What are the key properties of N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 416.55 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 42857319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).