tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate

C14H20IN3O4S — CID 53439234

IUPACtert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ncccc2I)CC1
InChIInChI=1S/C14H20IN3O4S/c1-14(2,3)22-13(19)17-7-9-18(10-8-17)23(20,21)12-11(15)5-4-6-16-12/h4-6H,7-10H2,1-3H3
InChIKeyVZMHOUQRGZJEGY-UHFFFAOYSA-N
MW453.30 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate

tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate (PubChem CID 53439234) has the molecular formula C14H20IN3O4S and a molecular weight of 453.30 g/mol. Its IUPAC name is tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate
PubChem CID53439234
Molecular FormulaC14H20IN3O4S
Molecular Weight453.30 g/mol
Exact Mass453.02
IUPAC Nametert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ncccc2I)CC1
InChIInChI=1S/C14H20IN3O4S/c1-14(2,3)22-13(19)17-7-9-18(10-8-17)23(20,21)12-11(15)5-4-6-16-12/h4-6H,7-10H2,1-3H3
InChIKeyVZMHOUQRGZJEGY-UHFFFAOYSA-N
XLogP1.93
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 6-fluoro-4-pyridin-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 140165753
tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate
CID 169034275
tert-butyl N-(3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl)carbamate
CID 176259805
tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
CID 176655631
tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
CID 176655635
tert-butyl N-[(3S,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
CID 177300257
tert-butyl N-[(3S,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
CID 177300284
3-Iodo-2-piperidin-1-ylsulfonylpyridine
CID 13758335
1-[(3-Fluoro-2-pyridinyl)sulfonyl]-4-methylpiperazine
CID 103298949
1-[(3-Fluoro-2-pyridinyl)sulfonyl]-4-propylpiperazine
CID 103298994
1-[4-[(3-Fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 103299349
Cyclopropyl-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]methanone
CID 103299350

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate (CID 53439234) is tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ncccc2I)CC1.
What is the InChIKey of tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is VZMHOUQRGZJEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O4S/c1-14(2,3)22-13(19)17-7-9-18(10-8-17)23(20,21)12-11(15)5-4-6-16-12/h4-6H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 453.30 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 53439234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).