2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide

C16H20ClN5O4S — CID 135534211

IUPAC2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NNc2nc(C)cc(=O)[nH]2)ccc1Cl
InChIInChI=1S/C16H20ClN5O4S/c1-4-22(5-2)27(25,26)13-9-11(6-7-12(13)17)15(24)20-21-16-18-10(3)8-14(23)19-16/h6-9H,4-5H2,1-3H3,(H,20,24)(H2,18,19,21,23)
InChIKeyOVVMVKWGXFRZDS-UHFFFAOYSA-N
MW413.89 g/mol
LogP1.52
Rot. Bonds7

About 2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide

2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide (PubChem CID 135534211) has the molecular formula C16H20ClN5O4S and a molecular weight of 413.89 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide
PubChem CID135534211
Molecular FormulaC16H20ClN5O4S
Molecular Weight413.89 g/mol
Exact Mass413.09
IUPAC Name2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NNc2nc(C)cc(=O)[nH]2)ccc1Cl
InChIInChI=1S/C16H20ClN5O4S/c1-4-22(5-2)27(25,26)13-9-11(6-7-12(13)17)15(24)20-21-16-18-10(3)8-14(23)19-16/h6-9H,4-5H2,1-3H3,(H,20,24)(H2,18,19,21,23)
InChIKeyOVVMVKWGXFRZDS-UHFFFAOYSA-N
XLogP1.52
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide (CID 135534211) is 2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(C(=O)NNc2nc(C)cc(=O)[nH]2)ccc1Cl.
What is the InChIKey of 2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is OVVMVKWGXFRZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O4S/c1-4-22(5-2)27(25,26)13-9-11(6-7-12(13)17)15(24)20-21-16-18-10(3)8-14(23)19-16/h6-9H,4-5H2,1-3H3,(H,20,24)(H2,18,19,21,23).
What are the key properties of 2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide?
2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 413.89 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 135534211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).