(3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride

C12H16ClN3O6S — CID 119962543

IUPAC(3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)C1
InChIInChI=1S/C12H15N3O6S.ClH/c13-8-1-2-14(7-8)22(18,19)12-6-11-10(20-3-4-21-11)5-9(12)15(16)17;/h5-6,8H,1-4,7,13H2;1H/t8-;/m1./s1
InChIKeyKTZQVDMXZJZXDZ-DDWIOCJRSA-N
MW365.80 g/mol
LogP0.51
Rot. Bonds3

About (3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride

(3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 119962543) has the molecular formula C12H16ClN3O6S and a molecular weight of 365.80 g/mol. Its IUPAC name is (3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride
PubChem CID119962543
Molecular FormulaC12H16ClN3O6S
Molecular Weight365.80 g/mol
Exact Mass365.04
IUPAC Name(3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)C1
InChIInChI=1S/C12H15N3O6S.ClH/c13-8-1-2-14(7-8)22(18,19)12-6-11-10(20-3-4-21-11)5-9(12)15(16)17;/h5-6,8H,1-4,7,13H2;1H/t8-;/m1./s1
InChIKeyKTZQVDMXZJZXDZ-DDWIOCJRSA-N
XLogP0.51
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine
CID 119984350
N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine
CID 119987562
(3R)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301816
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine
CID 119959015
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
1-(2-chloro-4-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971647
6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine
CID 43446375
(3R)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301727
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-3-amine
CID 28540026
1-(4-chloro-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984069

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride (CID 119962543) is (3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CCN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)C1.
What is the InChIKey of (3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is KTZQVDMXZJZXDZ-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H15N3O6S.ClH/c13-8-1-2-14(7-8)22(18,19)12-6-11-10(20-3-4-21-11)5-9(12)15(16)17;/h5-6,8H,1-4,7,13H2;1H/t8-;/m1./s1.
What are the key properties of (3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride?
(3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 365.80 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119962543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).