3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride

C11H17BrClN3O4S — CID 120664929

IUPAC3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride
SMILESCCN[C@H](C)CNS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1.Cl
InChIInChI=1S/C11H16BrN3O4S.ClH/c1-3-13-8(2)7-14-20(18,19)9-4-5-11(15(16)17)10(12)6-9;/h4-6,8,13-14H,3,7H2,1-2H3;1H/t8-;/m1./s1
InChIKeyPQVCGRWFMQZGGF-DDWIOCJRSA-N
MW402.70 g/mol
LogP2.06
Rot. Bonds7

About 3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride

3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120664929) has the molecular formula C11H17BrClN3O4S and a molecular weight of 402.70 g/mol. Its IUPAC name is 3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID120664929
Molecular FormulaC11H17BrClN3O4S
Molecular Weight402.70 g/mol
Exact Mass400.98
IUPAC Name3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride
SMILESCCN[C@H](C)CNS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1.Cl
InChIInChI=1S/C11H16BrN3O4S.ClH/c1-3-13-8(2)7-14-20(18,19)9-4-5-11(15(16)17)10(12)6-9;/h4-6,8,13-14H,3,7H2,1-2H3;1H/t8-;/m1./s1
InChIKeyPQVCGRWFMQZGGF-DDWIOCJRSA-N
XLogP2.06
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.70
LogP ≤ 52.06
H-Bond Donors ≤ 52
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

3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride
CID 120664517
N-[(2R)-2-(ethylamino)propyl]naphthalene-2-sulfonamide;hydrochloride
CID 120664537
N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 120664997
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 120664943
N-[(2R)-2-(ethylamino)propyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 120664861
N-[(2R)-2-(ethylamino)propyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120664627
N-[(2R)-2-(ethylamino)propyl]-3-fluorobenzenesulfonamide;hydrochloride
CID 120664651
N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844132
N-[(2R)-2-(ethylamino)propyl]-3-fluoro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120713890
3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide
CID 120664948
N-[(2R)-2-(ethylamino)propyl]-3-fluoro-4-(propylsulfonylamino)benzenesulfonamide;hydrochloride
CID 120664769

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride (CID 120664929) is 3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride is CCN[C@H](C)CNS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1.Cl.
What is the InChIKey of 3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is PQVCGRWFMQZGGF-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H16BrN3O4S.ClH/c1-3-13-8(2)7-14-20(18,19)9-4-5-11(15(16)17)10(12)6-9;/h4-6,8,13-14H,3,7H2,1-2H3;1H/t8-;/m1./s1.
What are the key properties of 3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride?
3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 402.70 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120664929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).