2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride

C14H13BrClNO4S — CID 50894473

IUPAC2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride
SMILESCC(C(=O)Cl)N(Cc1ccco1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H13BrClNO4S/c1-10(14(16)18)17(9-12-3-2-8-21-12)22(19,20)13-6-4-11(15)5-7-13/h2-8,10H,9H2,1H3
InChIKeyIZHDIHCSIHIZCI-UHFFFAOYSA-N
MW406.69 g/mol
LogP3.39
Rot. Bonds6

About 2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride

2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride (PubChem CID 50894473) has the molecular formula C14H13BrClNO4S and a molecular weight of 406.69 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride
PubChem CID50894473
Molecular FormulaC14H13BrClNO4S
Molecular Weight406.69 g/mol
Exact Mass404.94
IUPAC Name2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride
SMILESCC(C(=O)Cl)N(Cc1ccco1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H13BrClNO4S/c1-10(14(16)18)17(9-12-3-2-8-21-12)22(19,20)13-6-4-11(15)5-7-13/h2-8,10H,9H2,1H3
InChIKeyIZHDIHCSIHIZCI-UHFFFAOYSA-N
XLogP3.39
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.69
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
CID 50894365
3-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]-N-(1-phenylethyl)propanamide
CID 42657152
2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide
CID 4570482
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
CID 50889560
1-(4-bromophenyl)-2-[ethyl(furan-2-ylmethyl)amino]propan-1-one
CID 62036820
2-[(2,5-dichlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoic acid
CID 50894753
ethyl 4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822575
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 1315730
N-(furan-2-ylmethyl)-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 51169518
2-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl chloride
CID 50894442
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(furan-2-ylmethyl)propanamide
CID 1093339
4-[[(4-bromophenyl)sulfonylamino]methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 15999681

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride (CID 50894473) is 2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride is CC(C(=O)Cl)N(Cc1ccco1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride?
The InChIKey is IZHDIHCSIHIZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO4S/c1-10(14(16)18)17(9-12-3-2-8-21-12)22(19,20)13-6-4-11(15)5-7-13/h2-8,10H,9H2,1H3.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride?
2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride has a molecular weight of 406.69 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoyl chloride is sourced from PubChem (CID 50894473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).