[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine

C14H22N4O2S — CID 114613483

IUPAC[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine
SMILESNCc1ccc(S(=O)(=O)N2CCCN3CCCC3C2)cn1
InChIInChI=1S/C14H22N4O2S/c15-9-12-4-5-14(10-16-12)21(19,20)18-8-2-7-17-6-1-3-13(17)11-18/h4-5,10,13H,1-3,6-9,11,15H2
InChIKeyQNFWMVZPSADALZ-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.40
Rot. Bonds3

About [5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine

[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine (PubChem CID 114613483) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is [5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine
PubChem CID114613483
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine
SMILESNCc1ccc(S(=O)(=O)N2CCCN3CCCC3C2)cn1
InChIInChI=1S/C14H22N4O2S/c15-9-12-4-5-14(10-16-12)21(19,20)18-8-2-7-17-6-1-3-13(17)11-18/h4-5,10,13H,1-3,6-9,11,15H2
InChIKeyQNFWMVZPSADALZ-UHFFFAOYSA-N
XLogP0.40
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methanamine
CID 114613060
1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]-3-methylpiperidin-4-ol
CID 114678175
[5-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]methanamine
CID 114613509
5-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 63174663
5-(4-cyclopentylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 62369821
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate
CID 114613701
[5-(4-ethylpiperazin-1-yl)sulfonyl-2-pyridinyl]methanamine
CID 114613052
1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol
CID 103355759
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine
CID 63151051
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 79920449
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine
CID 63155054

Frequently Asked Questions

What is the IUPAC name of [5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine?
The IUPAC name of [5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine (CID 114613483) is [5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine.
What is the SMILES notation for [5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine?
The canonical SMILES for [5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine is NCc1ccc(S(=O)(=O)N2CCCN3CCCC3C2)cn1.
What is the InChIKey of [5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine?
The InChIKey is QNFWMVZPSADALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c15-9-12-4-5-14(10-16-12)21(19,20)18-8-2-7-17-6-1-3-13(17)11-18/h4-5,10,13H,1-3,6-9,11,15H2.
What are the key properties of [5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine?
[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine has a molecular weight of 310.42 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine is sourced from PubChem (CID 114613483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).