2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide

C10H9ClIN5O3S — CID 154996580

IUPAC2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide
SMILESCn1nnnc1NC(=O)c1ccc(I)c(S(C)(=O)=O)c1Cl
InChIInChI=1S/C10H9ClIN5O3S/c1-17-10(14-15-16-17)13-9(18)5-3-4-6(12)8(7(5)11)21(2,19)20/h3-4H,1-2H3,(H,13,14,16,18)
InChIKeyRHRMKVUTGRJHRY-UHFFFAOYSA-N
MW441.64 g/mol
LogP1.12
Rot. Bonds3

About 2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide

2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide (PubChem CID 154996580) has the molecular formula C10H9ClIN5O3S and a molecular weight of 441.64 g/mol. Its IUPAC name is 2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide
PubChem CID154996580
Molecular FormulaC10H9ClIN5O3S
Molecular Weight441.64 g/mol
Exact Mass440.92
IUPAC Name2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide
SMILESCn1nnnc1NC(=O)c1ccc(I)c(S(C)(=O)=O)c1Cl
InChIInChI=1S/C10H9ClIN5O3S/c1-17-10(14-15-16-17)13-9(18)5-3-4-6(12)8(7(5)11)21(2,19)20/h3-4H,1-2H3,(H,13,14,16,18)
InChIKeyRHRMKVUTGRJHRY-UHFFFAOYSA-N
XLogP1.12
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide?
The IUPAC name of 2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide (CID 154996580) is 2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide.
What is the SMILES notation for 2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide?
The canonical SMILES for 2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide is Cn1nnnc1NC(=O)c1ccc(I)c(S(C)(=O)=O)c1Cl.
What is the InChIKey of 2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide?
The InChIKey is RHRMKVUTGRJHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClIN5O3S/c1-17-10(14-15-16-17)13-9(18)5-3-4-6(12)8(7(5)11)21(2,19)20/h3-4H,1-2H3,(H,13,14,16,18).
What are the key properties of 2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide?
2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide has a molecular weight of 441.64 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide is sourced from PubChem (CID 154996580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).