N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine

C21H21ClN4O2S — CID 54583004

IUPACN-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C21H21ClN4O2S/c22-17-8-6-16(7-9-17)20-10-13-23-21(25-20)24-18-11-14-26(15-12-18)29(27,28)19-4-2-1-3-5-19/h1-10,13,18H,11-12,14-15H2,(H,23,24,25)
InChIKeyXYPBHVXVVXGFBY-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.06
Rot. Bonds5

About N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine

N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine (PubChem CID 54583004) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine
PubChem CID54583004
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC NameN-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C21H21ClN4O2S/c22-17-8-6-16(7-9-17)20-10-13-23-21(25-20)24-18-11-14-26(15-12-18)29(27,28)19-4-2-1-3-5-19/h1-10,13,18H,11-12,14-15H2,(H,23,24,25)
InChIKeyXYPBHVXVVXGFBY-UHFFFAOYSA-N
XLogP4.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine?
The IUPAC name of N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine (CID 54583004) is N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine is O=S(=O)(c1ccccc1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine?
The InChIKey is XYPBHVXVVXGFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c22-17-8-6-16(7-9-17)20-10-13-23-21(25-20)24-18-11-14-26(15-12-18)29(27,28)19-4-2-1-3-5-19/h1-10,13,18H,11-12,14-15H2,(H,23,24,25).
What are the key properties of N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine?
N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine has a molecular weight of 428.95 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 54583004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).