(3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C17H21ClN2O3S — CID 120665313

IUPAC(3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c2ccccc12.Cl
InChIInChI=1S/C17H20N2O3S.ClH/c1-22-16-6-7-17(15-5-3-2-4-14(15)16)23(20,21)19-10-12-8-18-9-13(12)11-19;/h2-7,12-13,18H,8-11H2,1H3;1H/t12-,13+;
InChIKeyFVSDAJUZDAFTNN-OEEJBDNKSA-N
MW368.89 g/mol
LogP2.11
Rot. Bonds3

About (3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120665313) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120665313
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Name(3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c2ccccc12.Cl
InChIInChI=1S/C17H20N2O3S.ClH/c1-22-16-6-7-17(15-5-3-2-4-14(15)16)23(20,21)19-10-12-8-18-9-13(12)11-19;/h2-7,12-13,18H,8-11H2,1H3;1H/t12-,13+;
InChIKeyFVSDAJUZDAFTNN-OEEJBDNKSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-methoxynaphthalen-1-yl)sulfonyl-3-methylpiperidine
CID 39617509
(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
1-(2-chlorophenyl)-4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine
CID 1296699
(3aR,6aS)-5-(2-chlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042402
1-(3,4-dimethylphenyl)-4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine
CID 100671510
(3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714103
(3aS,6aR)-5-(3-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665542
4-methoxy-N-(3-methylpiperidin-4-yl)naphthalene-1-sulfonamide
CID 120725200
(2R)-1-(4-methoxynaphthalen-1-yl)sulfonylpiperidine-2-carboxamide
CID 39632861
(3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665569
(3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665463
5-(2-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212787

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120665313) is (3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is COc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c2ccccc12.Cl.
What is the InChIKey of (3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is FVSDAJUZDAFTNN-OEEJBDNKSA-N. The full InChI is InChI=1S/C17H20N2O3S.ClH/c1-22-16-6-7-17(15-5-3-2-4-14(15)16)23(20,21)19-10-12-8-18-9-13(12)11-19;/h2-7,12-13,18H,8-11H2,1H3;1H/t12-,13+;.
What are the key properties of (3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 368.89 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120665313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).