N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide

C16H23IN4O3S — CID 78376937

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1NNCC1I
InChIInChI=1S/C16H23IN4O3S/c17-14-11-18-20-15(14)16(22)19-12-5-7-13(8-6-12)25(23,24)21-9-3-1-2-4-10-21/h5-8,14-15,18,20H,1-4,9-11H2,(H,19,22)
InChIKeyOYKDIUAQZJUJGJ-UHFFFAOYSA-N
MW478.36 g/mol
LogP1.47
Rot. Bonds4

About N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide (PubChem CID 78376937) has the molecular formula C16H23IN4O3S and a molecular weight of 478.36 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide
PubChem CID78376937
Molecular FormulaC16H23IN4O3S
Molecular Weight478.36 g/mol
Exact Mass478.05
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1NNCC1I
InChIInChI=1S/C16H23IN4O3S/c17-14-11-18-20-15(14)16(22)19-12-5-7-13(8-6-12)25(23,24)21-9-3-1-2-4-10-21/h5-8,14-15,18,20H,1-4,9-11H2,(H,19,22)
InChIKeyOYKDIUAQZJUJGJ-UHFFFAOYSA-N
XLogP1.47
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-(4-piperidin-1-ylsulfonylphenyl)oxane-4-carboxamide
CID 31962865
trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6964051
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carboxamide
CID 6460433
(3R)-1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)thiolane-3-carboxamide
CID 9073816
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 46797295
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-(4-methylphenyl)pyrazolidine-3-carboxamide
CID 75605691

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide (CID 78376937) is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1NNCC1I.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide?
The InChIKey is OYKDIUAQZJUJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IN4O3S/c17-14-11-18-20-15(14)16(22)19-12-5-7-13(8-6-12)25(23,24)21-9-3-1-2-4-10-21/h5-8,14-15,18,20H,1-4,9-11H2,(H,19,22).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide has a molecular weight of 478.36 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodopyrazolidine-3-carboxamide is sourced from PubChem (CID 78376937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).