N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

C22H27N5O4S2 — CID 68674614

IUPACN-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C22H27N5O4S2/c1-27(2)16-4-14-24-33(30,31)20-11-7-18(8-12-20)25-22-23-15-13-21(26-22)17-5-9-19(10-6-17)32(3,28)29/h5-13,15,24H,4,14,16H2,1-3H3,(H,23,25,26)
InChIKeyLMJDNSIMAKLVNX-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.52
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68674614) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68674614
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC NameN-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C22H27N5O4S2/c1-27(2)16-4-14-24-33(30,31)20-11-7-18(8-12-20)25-22-23-15-13-21(26-22)17-5-9-19(10-6-17)32(3,28)29/h5-13,15,24H,4,14,16H2,1-3H3,(H,23,25,26)
InChIKeyLMJDNSIMAKLVNX-UHFFFAOYSA-N
XLogP2.52
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 68674614) is N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is LMJDNSIMAKLVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-27(2)16-4-14-24-33(30,31)20-11-7-18(8-12-20)25-22-23-15-13-21(26-22)17-5-9-19(10-6-17)32(3,28)29/h5-13,15,24H,4,14,16H2,1-3H3,(H,23,25,26).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 489.62 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68674614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).