3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide

C13H14BrClN4O3S — CID 59020336

IUPAC3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCCCOc2nc(Cl)ncc2Br)c1
InChIInChI=1S/C13H14BrClN4O3S/c14-11-8-17-13(15)19-12(11)22-6-2-5-18-23(20,21)10-4-1-3-9(16)7-10/h1,3-4,7-8,18H,2,5-6,16H2
InChIKeyPMPLARRGZRYVEF-UHFFFAOYSA-N
MW421.70 g/mol
LogP2.22
Rot. Bonds7

About 3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide

3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide (PubChem CID 59020336) has the molecular formula C13H14BrClN4O3S and a molecular weight of 421.70 g/mol. Its IUPAC name is 3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide
PubChem CID59020336
Molecular FormulaC13H14BrClN4O3S
Molecular Weight421.70 g/mol
Exact Mass419.97
IUPAC Name3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCCCOc2nc(Cl)ncc2Br)c1
InChIInChI=1S/C13H14BrClN4O3S/c14-11-8-17-13(15)19-12(11)22-6-2-5-18-23(20,21)10-4-1-3-9(16)7-10/h1,3-4,7-8,18H,2,5-6,16H2
InChIKeyPMPLARRGZRYVEF-UHFFFAOYSA-N
XLogP2.22
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.70
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-cyclopropylpropyl)benzenesulfonamide
CID 113498451
2-[(3-aminophenyl)sulfonylamino]ethyl carbamate
CID 83202632
3-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63983724
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzenesulfonamide
CID 104868385
2-[(3-aminophenyl)sulfonylamino]ethylurea
CID 83116064
methyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 43665916
N-[2-(4-bromophenoxy)ethyl]-3-chlorobenzenesulfonamide
CID 113099755
3-bromo-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide
CID 56541607
5-bromo-6-chloro-N-(3-propan-2-yloxypropyl)pyridine-3-sulfonamide
CID 5009141
N-[3-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]propoxy]phenyl]acetamide
CID 3590285
3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 113288285
N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane
CID 143307224

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide (CID 59020336) is 3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide is Nc1cccc(S(=O)(=O)NCCCOc2nc(Cl)ncc2Br)c1.
What is the InChIKey of 3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide?
The InChIKey is PMPLARRGZRYVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4O3S/c14-11-8-17-13(15)19-12(11)22-6-2-5-18-23(20,21)10-4-1-3-9(16)7-10/h1,3-4,7-8,18H,2,5-6,16H2.
What are the key properties of 3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide?
3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide has a molecular weight of 421.70 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide is sourced from PubChem (CID 59020336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).