4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide

C14H19ClIN3O4S — CID 46412003

IUPAC4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
SMILESCOc1cc(I)c(Cl)cc1C(=O)N1CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C14H19ClIN3O4S/c1-17(2)24(21,22)19-6-4-18(5-7-19)14(20)10-8-11(15)12(16)9-13(10)23-3/h8-9H,4-7H2,1-3H3
InChIKeyBCNWTUNRPZNKNR-UHFFFAOYSA-N
MW487.75 g/mol
LogP1.52
Rot. Bonds4

About 4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide

4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 46412003) has the molecular formula C14H19ClIN3O4S and a molecular weight of 487.75 g/mol. Its IUPAC name is 4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID46412003
Molecular FormulaC14H19ClIN3O4S
Molecular Weight487.75 g/mol
Exact Mass486.98
IUPAC Name4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
SMILESCOc1cc(I)c(Cl)cc1C(=O)N1CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C14H19ClIN3O4S/c1-17(2)24(21,22)19-6-4-18(5-7-19)14(20)10-8-11(15)12(16)9-13(10)23-3/h8-9H,4-7H2,1-3H3
InChIKeyBCNWTUNRPZNKNR-UHFFFAOYSA-N
XLogP1.52
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.75
LogP ≤ 51.52
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

4-(2-methoxy-5-propan-2-ylbenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 110805042
4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810350
4-(2-methoxy-5-nitrobenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33007439
4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one
CID 47169147
4-(5-chloro-4-iodo-2-methoxybenzoyl)morpholine-2-carboxamide
CID 60607210
4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32500986
(5-bromo-4-chloro-2-methoxyphenyl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 155969258
4-(2-chloropyridine-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33006202
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 30102559
(5-chloro-4-iodo-2-methoxyphenyl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112823992
4-(3-fluoro-4-methoxybenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810353
4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 110805088

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide (CID 46412003) is 4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide is COc1cc(I)c(Cl)cc1C(=O)N1CCN(S(=O)(=O)N(C)C)CC1.
What is the InChIKey of 4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is BCNWTUNRPZNKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClIN3O4S/c1-17(2)24(21,22)19-6-4-18(5-7-19)14(20)10-8-11(15)12(16)9-13(10)23-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide?
4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 487.75 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 46412003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).