3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride

C12H12BrClINO4S — CID 140970963

IUPAC3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride
SMILESCCC(=O)N(C(=O)CC)c1c(Br)cc(S(=O)(=O)Cl)cc1I
InChIInChI=1S/C12H12BrClINO4S/c1-3-10(17)16(11(18)4-2)12-8(13)5-7(6-9(12)15)21(14,19)20/h5-6H,3-4H2,1-2H3
InChIKeyIJNHGKLVFXXGNR-UHFFFAOYSA-N
MW508.56 g/mol
LogP3.66
Rot. Bonds4

About 3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride

3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride (PubChem CID 140970963) has the molecular formula C12H12BrClINO4S and a molecular weight of 508.56 g/mol. Its IUPAC name is 3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride
PubChem CID140970963
Molecular FormulaC12H12BrClINO4S
Molecular Weight508.56 g/mol
Exact Mass506.84
IUPAC Name3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride
SMILESCCC(=O)N(C(=O)CC)c1c(Br)cc(S(=O)(=O)Cl)cc1I
InChIInChI=1S/C12H12BrClINO4S/c1-3-10(17)16(11(18)4-2)12-8(13)5-7(6-9(12)15)21(14,19)20/h5-6H,3-4H2,1-2H3
InChIKeyIJNHGKLVFXXGNR-UHFFFAOYSA-N
XLogP3.66
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid
CID 18919380
3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82913649
3,5-dibromo-4-ethoxybenzenesulfonyl chloride
CID 43134474
3-bromo-4-iodobenzenesulfonyl chloride
CID 63012795
3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride
CID 116739996
3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride
CID 65176689
3,5-dibromo-4-(2-ethylsulfonylethoxy)benzenesulfonyl chloride
CID 61057682
4-cyano-3-ethyl-5-iodobenzenesulfonyl chloride
CID 118850460
3-bromo-2-chloro-5-chlorosulfonylbenzoyl chloride
CID 116739951
3,5-dibromo-4-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910242
ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate
CID 43436771
4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969659

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride (CID 140970963) is 3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride is CCC(=O)N(C(=O)CC)c1c(Br)cc(S(=O)(=O)Cl)cc1I.
What is the InChIKey of 3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride?
The InChIKey is IJNHGKLVFXXGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClINO4S/c1-3-10(17)16(11(18)4-2)12-8(13)5-7(6-9(12)15)21(14,19)20/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride?
3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride has a molecular weight of 508.56 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride is sourced from PubChem (CID 140970963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).