N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride

C12H18ClN3O3S2 — CID 120658920

IUPACN-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
SMILESCl.O=C(CNS(=O)(=O)c1cccs1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H17N3O3S2.ClH/c16-11(15-7-9-4-13-5-10(9)8-15)6-14-20(17,18)12-2-1-3-19-12;/h1-3,9-10,13-14H,4-8H2;1H/t9-,10+;
InChIKeyGWWAGTXPOOJZRQ-JMVWIVNTSA-N
MW351.88 g/mol
LogP0.13
Rot. Bonds4

About N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride

N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 120658920) has the molecular formula C12H18ClN3O3S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID120658920
Molecular FormulaC12H18ClN3O3S2
Molecular Weight351.88 g/mol
Exact Mass351.05
IUPAC NameN-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
SMILESCl.O=C(CNS(=O)(=O)c1cccs1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H17N3O3S2.ClH/c16-11(15-7-9-4-13-5-10(9)8-15)6-14-20(17,18)12-2-1-3-19-12;/h1-3,9-10,13-14H,4-8H2;1H/t9-,10+;
InChIKeyGWWAGTXPOOJZRQ-JMVWIVNTSA-N
XLogP0.13
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride with MolForge

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Related Compounds

N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 120658921
N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
CID 120748005
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 39888506
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 112991880
N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
CID 119491037
N-[2-[4-(aminomethyl)piperidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 119423527
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 120660237
N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid
CID 172910139
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 5183080
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 22583185
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 46361154
N-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
CID 119663314

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride (CID 120658920) is N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride is Cl.O=C(CNS(=O)(=O)c1cccs1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is GWWAGTXPOOJZRQ-JMVWIVNTSA-N. The full InChI is InChI=1S/C12H17N3O3S2.ClH/c16-11(15-7-9-4-13-5-10(9)8-15)6-14-20(17,18)12-2-1-3-19-12;/h1-3,9-10,13-14H,4-8H2;1H/t9-,10+;.
What are the key properties of N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride?
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 120658920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).