N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide

C16H15BrN2O4S — CID 112820147

IUPACN-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N(Cc2cccc(Br)c2)C2CC2)c1
InChIInChI=1S/C16H15BrN2O4S/c17-13-4-1-3-12(9-13)11-18(14-7-8-14)24(22,23)16-6-2-5-15(10-16)19(20)21/h1-6,9-10,14H,7-8,11H2
InChIKeyLQODFKUVUKDXLC-UHFFFAOYSA-N
MW411.28 g/mol
LogP3.71
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide

N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide (PubChem CID 112820147) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide
PubChem CID112820147
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC NameN-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N(Cc2cccc(Br)c2)C2CC2)c1
InChIInChI=1S/C16H15BrN2O4S/c17-13-4-1-3-12(9-13)11-18(14-7-8-14)24(22,23)16-6-2-5-15(10-16)19(20)21/h1-6,9-10,14H,7-8,11H2
InChIKeyLQODFKUVUKDXLC-UHFFFAOYSA-N
XLogP3.71
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromophenyl)methyl 3-nitrobenzenesulfonate
CID 71320274
3-bromo-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47158478
N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
CID 137348224
3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90611161
3-N-benzyl-3-N-cyclopropylbenzene-1,3-disulfonamide
CID 31820934
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide
CID 118527398
N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650369
N-benzyl-3-bromo-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 24663505
N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide
CID 79118614
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
1-bromo-3-nitrobenzene;zinc
CID 159421870

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide (CID 112820147) is N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)N(Cc2cccc(Br)c2)C2CC2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide?
The InChIKey is LQODFKUVUKDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c17-13-4-1-3-12(9-13)11-18(14-7-8-14)24(22,23)16-6-2-5-15(10-16)19(20)21/h1-6,9-10,14H,7-8,11H2.
What are the key properties of N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide?
N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide has a molecular weight of 411.28 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 112820147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).