N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide

C23H26ClN5O2S — CID 165408140

IUPACN-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2ncc(CNS(=O)(=O)c3ccccc3)c(N3CCC(CN)C3)n2)cc1Cl
InChIInChI=1S/C23H26ClN5O2S/c1-16-7-8-18(11-21(16)24)22-26-13-19(23(28-22)29-10-9-17(12-25)15-29)14-27-32(30,31)20-5-3-2-4-6-20/h2-8,11,13,17,27H,9-10,12,14-15,25H2,1H3
InChIKeyVGVRDJVGTQQMIK-UHFFFAOYSA-N
MW472.01 g/mol
LogP3.37
Rot. Bonds7

About N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide

N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide (PubChem CID 165408140) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide
PubChem CID165408140
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC NameN-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2ncc(CNS(=O)(=O)c3ccccc3)c(N3CCC(CN)C3)n2)cc1Cl
InChIInChI=1S/C23H26ClN5O2S/c1-16-7-8-18(11-21(16)24)22-26-13-19(23(28-22)29-10-9-17(12-25)15-29)14-27-32(30,31)20-5-3-2-4-6-20/h2-8,11,13,17,27H,9-10,12,14-15,25H2,1H3
InChIKeyVGVRDJVGTQQMIK-UHFFFAOYSA-N
XLogP3.37
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide (CID 165408140) is N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide is Cc1ccc(-c2ncc(CNS(=O)(=O)c3ccccc3)c(N3CCC(CN)C3)n2)cc1Cl.
What is the InChIKey of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide?
The InChIKey is VGVRDJVGTQQMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-16-7-8-18(11-21(16)24)22-26-13-19(23(28-22)29-10-9-17(12-25)15-29)14-27-32(30,31)20-5-3-2-4-6-20/h2-8,11,13,17,27H,9-10,12,14-15,25H2,1H3.
What are the key properties of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide?
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide has a molecular weight of 472.01 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 165408140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).