N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide

C19H29BrN2O5S — CID 139247652

IUPACN-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide
SMILESCC(C)[C@H]1CCC[C@H](OCCCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1Br
InChIInChI=1S/C19H29BrN2O5S/c1-14(2)17-6-5-7-18(19(17)20)27-13-4-3-12-21-28(25,26)16-10-8-15(9-11-16)22(23)24/h8-11,14,17-19,21H,3-7,12-13H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyAFNZPYNEPNQMCZ-QYZOEREBSA-N
MW477.42 g/mol
LogP4.26
Rot. Bonds10

About N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide

N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide (PubChem CID 139247652) has the molecular formula C19H29BrN2O5S and a molecular weight of 477.42 g/mol. Its IUPAC name is N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide
PubChem CID139247652
Molecular FormulaC19H29BrN2O5S
Molecular Weight477.42 g/mol
Exact Mass476.10
IUPAC NameN-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide
SMILESCC(C)[C@H]1CCC[C@H](OCCCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1Br
InChIInChI=1S/C19H29BrN2O5S/c1-14(2)17-6-5-7-18(19(17)20)27-13-4-3-12-21-28(25,26)16-10-8-15(9-11-16)22(23)24/h8-11,14,17-19,21H,3-7,12-13H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyAFNZPYNEPNQMCZ-QYZOEREBSA-N
XLogP4.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
CID 26544689
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
CID 87024852
N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
CID 43598615
N-(4-bromohexyl)-4-nitrobenzenesulfonamide
CID 162408546
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 57035740
N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide
CID 135067974
4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887533
N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide
CID 75376352

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide (CID 139247652) is N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide is CC(C)[C@H]1CCC[C@H](OCCCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1Br.
What is the InChIKey of N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide?
The InChIKey is AFNZPYNEPNQMCZ-QYZOEREBSA-N. The full InChI is InChI=1S/C19H29BrN2O5S/c1-14(2)17-6-5-7-18(19(17)20)27-13-4-3-12-21-28(25,26)16-10-8-15(9-11-16)22(23)24/h8-11,14,17-19,21H,3-7,12-13H2,1-2H3/t17-,18+,19+/m1/s1.
What are the key properties of N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide?
N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide has a molecular weight of 477.42 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 139247652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).