2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone

C16H21N5O3S2 — CID 119686779

IUPAC2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CNCC1CC1)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1
InChIInChI=1S/C16H21N5O3S2/c22-15(11-17-10-12-4-5-12)20-6-8-21(9-7-20)26(23,24)14-3-1-2-13-16(14)19-25-18-13/h1-3,12,17H,4-11H2
InChIKeyNDEHLDGCCWSODL-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.25
Rot. Bonds6

About 2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone

2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 119686779) has the molecular formula C16H21N5O3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID119686779
Molecular FormulaC16H21N5O3S2
Molecular Weight395.51 g/mol
Exact Mass395.11
IUPAC Name2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CNCC1CC1)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1
InChIInChI=1S/C16H21N5O3S2/c22-15(11-17-10-12-4-5-12)20-6-8-21(9-7-20)26(23,24)14-3-1-2-13-16(14)19-25-18-13/h1-3,12,17H,4-11H2
InChIKeyNDEHLDGCCWSODL-UHFFFAOYSA-N
XLogP1.25
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119269799
1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one
CID 112765372
2-(cyclopropylmethylamino)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 119678254
2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 119134377
[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119269801
2-(cyclopropylmethylamino)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119680778
2-(cyclopropylmethylamino)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678690
2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
CID 119929661
1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847455
[1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine
CID 114960814
N-[2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 27563305
1-(4-benzylpiperazin-1-yl)-2-(cyclopropylmethylamino)ethanone;dihydrochloride
CID 119826750

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone (CID 119686779) is 2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone is O=C(CNCC1CC1)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1.
What is the InChIKey of 2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is NDEHLDGCCWSODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S2/c22-15(11-17-10-12-4-5-12)20-6-8-21(9-7-20)26(23,24)14-3-1-2-13-16(14)19-25-18-13/h1-3,12,17H,4-11H2.
What are the key properties of 2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone?
2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 395.51 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 119686779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).