3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

C19H16ClN5O2S — CID 24962486

IUPAC3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cc(Cl)cc(S(N)(=O)=O)c2)nc1-c1cccc2[nH]ccc12
InChIInChI=1S/C19H16ClN5O2S/c1-11-10-23-19(24-13-7-12(20)8-14(9-13)28(21,26)27)25-18(11)16-3-2-4-17-15(16)5-6-22-17/h2-10,22H,1H3,(H2,21,26,27)(H,23,24,25)
InChIKeyOXFVJBWWEJVASR-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.98
Rot. Bonds4

About 3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 24962486) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID24962486
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cc(Cl)cc(S(N)(=O)=O)c2)nc1-c1cccc2[nH]ccc12
InChIInChI=1S/C19H16ClN5O2S/c1-11-10-23-19(24-13-7-12(20)8-14(9-13)28(21,26)27)25-18(11)16-3-2-4-17-15(16)5-6-22-17/h2-10,22H,1H3,(H2,21,26,27)(H,23,24,25)
InChIKeyOXFVJBWWEJVASR-UHFFFAOYSA-N
XLogP3.98
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 24962486) is 3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cc(Cl)cc(S(N)(=O)=O)c2)nc1-c1cccc2[nH]ccc12.
What is the InChIKey of 3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is OXFVJBWWEJVASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-11-10-23-19(24-13-7-12(20)8-14(9-13)28(21,26)27)25-18(11)16-3-2-4-17-15(16)5-6-22-17/h2-10,22H,1H3,(H2,21,26,27)(H,23,24,25).
What are the key properties of 3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 413.89 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 24962486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).