[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone

C19H27N5O3S2 — CID 96542131

IUPAC[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone
SMILESCC(C)CN1CC[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1
InChIInChI=1S/C19H27N5O3S2/c1-14(2)12-22-7-6-15(13-22)19(25)23-8-10-24(11-9-23)29(26,27)17-5-3-4-16-18(17)21-28-20-16/h3-5,14-15H,6-13H2,1-2H3/t15-/m1/s1
InChIKeyOBTVIZCURQWYLI-OAHLLOKOSA-N
MW437.59 g/mol
LogP1.50
Rot. Bonds5

About [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone

[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone (PubChem CID 96542131) has the molecular formula C19H27N5O3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone
PubChem CID96542131
Molecular FormulaC19H27N5O3S2
Molecular Weight437.59 g/mol
Exact Mass437.16
IUPAC Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone
SMILESCC(C)CN1CC[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1
InChIInChI=1S/C19H27N5O3S2/c1-14(2)12-22-7-6-15(13-22)19(25)23-8-10-24(11-9-23)29(26,27)17-5-3-4-16-18(17)21-28-20-16/h3-5,14-15H,6-13H2,1-2H3/t15-/m1/s1
InChIKeyOBTVIZCURQWYLI-OAHLLOKOSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N,N-bis(2-methylpropyl)piperidine-4-carboxamide
CID 5322968
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 15994845
[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 20853465
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 20853462
(2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid
CID 98206886
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 42569353
4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 55339067
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide
CID 29128175
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone (CID 96542131) is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone is CC(C)CN1CC[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1.
What is the InChIKey of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone?
The InChIKey is OBTVIZCURQWYLI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N5O3S2/c1-14(2)12-22-7-6-15(13-22)19(25)23-8-10-24(11-9-23)29(26,27)17-5-3-4-16-18(17)21-28-20-16/h3-5,14-15H,6-13H2,1-2H3/t15-/m1/s1.
What are the key properties of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone?
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone has a molecular weight of 437.59 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 96542131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).