4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide

C17H17N5O4S2 — CID 44627581

IUPAC4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C17H17N5O4S2/c1-27(23,24)22-14-4-2-12(3-5-14)16-10-11-19-17(21-16)20-13-6-8-15(9-7-13)28(18,25)26/h2-11,22H,1H3,(H2,18,25,26)(H,19,20,21)
InChIKeyVXVYIKQQPFNMED-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.91
Rot. Bonds6

About 4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 44627581) has the molecular formula C17H17N5O4S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID44627581
Molecular FormulaC17H17N5O4S2
Molecular Weight419.49 g/mol
Exact Mass419.07
IUPAC Name4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C17H17N5O4S2/c1-27(23,24)22-14-4-2-12(3-5-14)16-10-11-19-17(21-16)20-13-6-8-15(9-7-13)28(18,25)26/h2-11,22H,1H3,(H2,18,25,26)(H,19,20,21)
InChIKeyVXVYIKQQPFNMED-UHFFFAOYSA-N
XLogP1.91
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 44627581) is 4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is VXVYIKQQPFNMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S2/c1-27(23,24)22-14-4-2-12(3-5-14)16-10-11-19-17(21-16)20-13-6-8-15(9-7-13)28(18,25)26/h2-11,22H,1H3,(H2,18,25,26)(H,19,20,21).
What are the key properties of 4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 419.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 44627581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).