N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide

C15H19Cl2N5O2S — CID 21077438

IUPACN-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cnc(Nc2ccc(Cl)c(Cl)c2)nc1NC
InChIInChI=1S/C15H19Cl2N5O2S/c1-3-4-7-25(23,24)22-13-9-19-15(21-14(13)18-2)20-10-5-6-11(16)12(17)8-10/h5-6,8-9,22H,3-4,7H2,1-2H3,(H2,18,19,20,21)
InChIKeyMODNNPPIORRNPK-UHFFFAOYSA-N
MW404.32 g/mol
LogP4.11
Rot. Bonds8

About N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide

N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide (PubChem CID 21077438) has the molecular formula C15H19Cl2N5O2S and a molecular weight of 404.32 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide
PubChem CID21077438
Molecular FormulaC15H19Cl2N5O2S
Molecular Weight404.32 g/mol
Exact Mass403.06
IUPAC NameN-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cnc(Nc2ccc(Cl)c(Cl)c2)nc1NC
InChIInChI=1S/C15H19Cl2N5O2S/c1-3-4-7-25(23,24)22-13-9-19-15(21-14(13)18-2)20-10-5-6-11(16)12(17)8-10/h5-6,8-9,22H,3-4,7H2,1-2H3,(H2,18,19,20,21)
InChIKeyMODNNPPIORRNPK-UHFFFAOYSA-N
XLogP4.11
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide (CID 21077438) is N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1cnc(Nc2ccc(Cl)c(Cl)c2)nc1NC.
What is the InChIKey of N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide?
The InChIKey is MODNNPPIORRNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N5O2S/c1-3-4-7-25(23,24)22-13-9-19-15(21-14(13)18-2)20-10-5-6-11(16)12(17)8-10/h5-6,8-9,22H,3-4,7H2,1-2H3,(H2,18,19,20,21).
What are the key properties of N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide?
N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide has a molecular weight of 404.32 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide is sourced from PubChem (CID 21077438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).