(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine

C11H13BrN2O4S — CID 95264025

IUPAC(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1N[C@@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O4S/c12-8-3-4-10(11(6-8)14(15)16)13-9-2-1-5-19(17,18)7-9/h3-4,6,9,13H,1-2,5,7H2/t9-/m1/s1
InChIKeyGFWBJWOLDCEILX-SECBINFHSA-N
MW349.21 g/mol
LogP2.35
Rot. Bonds3

About (3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine

(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine (PubChem CID 95264025) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is (3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
PubChem CID95264025
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC Name(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1N[C@@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O4S/c12-8-3-4-10(11(6-8)14(15)16)13-9-2-1-5-19(17,18)7-9/h3-4,6,9,13H,1-2,5,7H2/t9-/m1/s1
InChIKeyGFWBJWOLDCEILX-SECBINFHSA-N
XLogP2.35
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 79767753
1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
CID 79458199
3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
CID 104713688
N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine
CID 66095751
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 63909898
4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 62896684
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 41213852
2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine
CID 63923099
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 104814909

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine?
The IUPAC name of (3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine (CID 95264025) is (3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for (3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for (3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine is O=[N+]([O-])c1cc(Br)ccc1N[C@@H]1CCCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine?
The InChIKey is GFWBJWOLDCEILX-SECBINFHSA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c12-8-3-4-10(11(6-8)14(15)16)13-9-2-1-5-19(17,18)7-9/h3-4,6,9,13H,1-2,5,7H2/t9-/m1/s1.
What are the key properties of (3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine?
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine has a molecular weight of 349.21 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 95264025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).