3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide

C13H22N4O3S — CID 114613390

IUPAC3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNS(=O)(=O)c1ccc(CN)nc1
InChIInChI=1S/C13H22N4O3S/c1-3-10(2)17-13(18)6-7-16-21(19,20)12-5-4-11(8-14)15-9-12/h4-5,9-10,16H,3,6-8,14H2,1-2H3,(H,17,18)
InChIKeySTWCHYMSTQUXKD-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.12
Rot. Bonds8

About 3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide

3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide (PubChem CID 114613390) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide
PubChem CID114613390
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNS(=O)(=O)c1ccc(CN)nc1
InChIInChI=1S/C13H22N4O3S/c1-3-10(2)17-13(18)6-7-16-21(19,20)12-5-4-11(8-14)15-9-12/h4-5,9-10,16H,3,6-8,14H2,1-2H3,(H,17,18)
InChIKeySTWCHYMSTQUXKD-UHFFFAOYSA-N
XLogP0.12
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-butan-2-yl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 2458972
N-[(2S)-butan-2-yl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 2458973
3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 114614674
6-(aminomethyl)-N-(2-sulfamoylethyl)pyridine-3-sulfonamide
CID 114613166
2-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N,N-diethylacetamide
CID 114613706
ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate
CID 99815138
N-[(2S)-1-aminopropan-2-yl]-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 120509148
3-[(4-chlorophenyl)sulfonylamino]-N-pentan-3-ylpropanamide
CID 17225690
6-(aminomethyl)-N-(2-phenylpropyl)pyridine-3-sulfonamide
CID 114613731
N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 52510027
2-(5-amino-2-pyridinyl)-N-butan-2-ylacetamide
CID 107337332
6-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)pyridine-3-sulfonamide
CID 114613735

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide (CID 114613390) is 3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCNS(=O)(=O)c1ccc(CN)nc1.
What is the InChIKey of 3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide?
The InChIKey is STWCHYMSTQUXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-3-10(2)17-13(18)6-7-16-21(19,20)12-5-4-11(8-14)15-9-12/h4-5,9-10,16H,3,6-8,14H2,1-2H3,(H,17,18).
What are the key properties of 3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide?
3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide has a molecular weight of 314.41 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 114613390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).