propylcarbamoyl 4-bromobenzenesulfonate

C10H12BrNO4S — CID 146272473

IUPACpropylcarbamoyl 4-bromobenzenesulfonate
SMILESCCCNC(=O)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO4S/c1-2-7-12-10(13)16-17(14,15)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeyBMJJRUNPUQIIHV-UHFFFAOYSA-N
MW322.18 g/mol
LogP2.27
Rot. Bonds4

About propylcarbamoyl 4-bromobenzenesulfonate

propylcarbamoyl 4-bromobenzenesulfonate (PubChem CID 146272473) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is propylcarbamoyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Namepropylcarbamoyl 4-bromobenzenesulfonate
PubChem CID146272473
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Namepropylcarbamoyl 4-bromobenzenesulfonate
SMILESCCCNC(=O)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO4S/c1-2-7-12-10(13)16-17(14,15)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeyBMJJRUNPUQIIHV-UHFFFAOYSA-N
XLogP2.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)sulfonyl octadecanoate
CID 175741708
2-[(4-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 4312518
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
prop-1-en-2-yl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate
CID 89104122
[(1R)-1-(4-bromophenyl)prop-2-enyl] N-propylcarbamate
CID 141398943
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]propanamide
CID 108574108
(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-propylpropanamide
CID 9492812
tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
CID 164863853
hexyl 4-bromobenzenesulfonate
CID 121007166
2-[(4-bromophenyl)sulfonylamino]-N-pentylacetamide
CID 112995289
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide
CID 40579947
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-propylacetamide
CID 126099656

Frequently Asked Questions

What is the IUPAC name of propylcarbamoyl 4-bromobenzenesulfonate?
The IUPAC name of propylcarbamoyl 4-bromobenzenesulfonate (CID 146272473) is propylcarbamoyl 4-bromobenzenesulfonate.
What is the SMILES notation for propylcarbamoyl 4-bromobenzenesulfonate?
The canonical SMILES for propylcarbamoyl 4-bromobenzenesulfonate is CCCNC(=O)OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of propylcarbamoyl 4-bromobenzenesulfonate?
The InChIKey is BMJJRUNPUQIIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-2-7-12-10(13)16-17(14,15)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H,12,13).
What are the key properties of propylcarbamoyl 4-bromobenzenesulfonate?
propylcarbamoyl 4-bromobenzenesulfonate has a molecular weight of 322.18 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propylcarbamoyl 4-bromobenzenesulfonate is sourced from PubChem (CID 146272473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).