N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide

C24H34ClN5O5S — CID 16550620

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C24H34ClN5O5S/c1-4-5-12-29-21(26)20(22(31)27-24(29)33)30(15-16(2)3)23(32)17-10-13-28(14-11-17)36(34,35)19-8-6-18(25)7-9-19/h6-9,16-17H,4-5,10-15,26H2,1-3H3,(H,27,31,33)
InChIKeyHCBUFYKKADUKKY-UHFFFAOYSA-N
MW540.09 g/mol
LogP2.66
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide (PubChem CID 16550620) has the molecular formula C24H34ClN5O5S and a molecular weight of 540.09 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
PubChem CID16550620
Molecular FormulaC24H34ClN5O5S
Molecular Weight540.09 g/mol
Exact Mass539.20
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C24H34ClN5O5S/c1-4-5-12-29-21(26)20(22(31)27-24(29)33)30(15-16(2)3)23(32)17-10-13-28(14-11-17)36(34,35)19-8-6-18(25)7-9-19/h6-9,16-17H,4-5,10-15,26H2,1-3H3,(H,27,31,33)
InChIKeyHCBUFYKKADUKKY-UHFFFAOYSA-N
XLogP2.66
TPSA138.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.09
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide (CID 16550620) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide is CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide?
The InChIKey is HCBUFYKKADUKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O5S/c1-4-5-12-29-21(26)20(22(31)27-24(29)33)30(15-16(2)3)23(32)17-10-13-28(14-11-17)36(34,35)19-8-6-18(25)7-9-19/h6-9,16-17H,4-5,10-15,26H2,1-3H3,(H,27,31,33).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide has a molecular weight of 540.09 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 16550620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).