2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide

C12H11Cl2N3O2S2 — CID 61052598

IUPAC2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide
SMILESC=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1cnc(Cl)nc1
InChIInChI=1S/C12H11Cl2N3O2S2/c1-2-5-17(8-9-3-4-11(13)20-9)21(18,19)10-6-15-12(14)16-7-10/h2-4,6-7H,1,5,8H2
InChIKeyCKTXLKYKIYLSAV-UHFFFAOYSA-N
MW364.28 g/mol
LogP3.22
Rot. Bonds6

About 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide

2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide (PubChem CID 61052598) has the molecular formula C12H11Cl2N3O2S2 and a molecular weight of 364.28 g/mol. Its IUPAC name is 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide
PubChem CID61052598
Molecular FormulaC12H11Cl2N3O2S2
Molecular Weight364.28 g/mol
Exact Mass362.97
IUPAC Name2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide
SMILESC=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1cnc(Cl)nc1
InChIInChI=1S/C12H11Cl2N3O2S2/c1-2-5-17(8-9-3-4-11(13)20-9)21(18,19)10-6-15-12(14)16-7-10/h2-4,6-7H,1,5,8H2
InChIKeyCKTXLKYKIYLSAV-UHFFFAOYSA-N
XLogP3.22
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide?
The IUPAC name of 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide (CID 61052598) is 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide.
What is the SMILES notation for 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide?
The canonical SMILES for 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide is C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1cnc(Cl)nc1.
What is the InChIKey of 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide?
The InChIKey is CKTXLKYKIYLSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2S2/c1-2-5-17(8-9-3-4-11(13)20-9)21(18,19)10-6-15-12(14)16-7-10/h2-4,6-7H,1,5,8H2.
What are the key properties of 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide?
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide has a molecular weight of 364.28 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrimidine-5-sulfonamide is sourced from PubChem (CID 61052598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).