1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine

C19H27N5O2S — CID 98886344

IUPAC1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
SMILESCCn1cc(CNC[C@H]2CN(S(=O)(=O)c3ccccc3)[C@H]3CCN2C3)cn1
InChIInChI=1S/C19H27N5O2S/c1-2-23-13-16(11-21-23)10-20-12-18-15-24(17-8-9-22(18)14-17)27(25,26)19-6-4-3-5-7-19/h3-7,11,13,17-18,20H,2,8-10,12,14-15H2,1H3/t17-,18-/m0/s1
InChIKeyOJOHDQYKKRDKFQ-ROUUACIJSA-N
MW389.53 g/mol
LogP1.14
Rot. Bonds7

About 1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine

1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine (PubChem CID 98886344) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
PubChem CID98886344
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
SMILESCCn1cc(CNC[C@H]2CN(S(=O)(=O)c3ccccc3)[C@H]3CCN2C3)cn1
InChIInChI=1S/C19H27N5O2S/c1-2-23-13-16(11-21-23)10-20-12-18-15-24(17-8-9-22(18)14-17)27(25,26)19-6-4-3-5-7-19/h3-7,11,13,17-18,20H,2,8-10,12,14-15H2,1H3/t17-,18-/m0/s1
InChIKeyOJOHDQYKKRDKFQ-ROUUACIJSA-N
XLogP1.14
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine with MolForge

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Related Compounds

1-(1-cyclopropylpyrrolidin-3-yl)-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
CID 62127942
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(3R)-1-methylpiperidin-3-yl]methanamine
CID 94358827
N-[(1-ethylpyrazol-4-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63243485
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
N-[(1-cyclopentylpyrazol-4-yl)methyl]-1-(1-ethylpyrazol-4-yl)methanamine;hydrochloride
CID 126966107
2-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 139001157
N-[(1-ethylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 62126341
N-benzyl-2-[(1-ethylpyrazol-4-yl)methylamino]acetamide
CID 62127943
N-[(1-ethylpyrazol-4-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411499
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97060263
N-[(1-ethylpyrazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929279
N-[(1-benzylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine
CID 95758654

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine (CID 98886344) is 1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine is CCn1cc(CNC[C@H]2CN(S(=O)(=O)c3ccccc3)[C@H]3CCN2C3)cn1.
What is the InChIKey of 1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is OJOHDQYKKRDKFQ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-2-23-13-16(11-21-23)10-20-12-18-15-24(17-8-9-22(18)14-17)27(25,26)19-6-4-3-5-7-19/h3-7,11,13,17-18,20H,2,8-10,12,14-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine?
1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 389.53 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-4-(benzenesulfonyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 98886344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).