N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide

C21H23IN2O5S — CID 163682998

IUPACN-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)cc1I
InChIInChI=1S/C21H23IN2O5S/c1-15-2-3-16(14-19(15)22)20(25)23-17-4-6-18(7-5-17)30(26,27)24-10-8-21(9-11-24)28-12-13-29-21/h2-7,14H,8-13H2,1H3,(H,23,25)
InChIKeyJMJVGSAJWYMADJ-UHFFFAOYSA-N
MW542.40 g/mol
LogP3.38
Rot. Bonds4

About N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide

N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide (PubChem CID 163682998) has the molecular formula C21H23IN2O5S and a molecular weight of 542.40 g/mol. Its IUPAC name is N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide
PubChem CID163682998
Molecular FormulaC21H23IN2O5S
Molecular Weight542.40 g/mol
Exact Mass542.04
IUPAC NameN-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)cc1I
InChIInChI=1S/C21H23IN2O5S/c1-15-2-3-16(14-19(15)22)20(25)23-17-4-6-18(7-5-17)30(26,27)24-10-8-21(9-11-24)28-12-13-29-21/h2-7,14H,8-13H2,1H3,(H,23,25)
InChIKeyJMJVGSAJWYMADJ-UHFFFAOYSA-N
XLogP3.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 163888268
3-iodo-4-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 163720510
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
CID 23884260
N-cyclopropyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzamide
CID 43817694
N-(4-acetamidophenyl)-3-iodo-4-methylbenzamide
CID 1014195
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 37007638
N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3963878
4-iodo-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 3955565
N-(4-acetylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1152899
N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 29295525
N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide
CID 4115341
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide (CID 163682998) is N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)cc1I.
What is the InChIKey of N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide?
The InChIKey is JMJVGSAJWYMADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN2O5S/c1-15-2-3-16(14-19(15)22)20(25)23-17-4-6-18(7-5-17)30(26,27)24-10-8-21(9-11-24)28-12-13-29-21/h2-7,14H,8-13H2,1H3,(H,23,25).
What are the key properties of N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide?
N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide has a molecular weight of 542.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 163682998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).