N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide

C22H22ClN5O3S — CID 139503378

IUPACN-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(Cl)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H22ClN5O3S/c1-22(2,19-9-10-25-21(27-19)28-32(30,31)18-7-8-18)20(29)26-17-5-3-14(4-6-17)15-11-16(23)13-24-12-15/h3-6,9-13,18H,7-8H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyPXXABKNSTGYMFK-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.01
Rot. Bonds7

About N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide

N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide (PubChem CID 139503378) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide
PubChem CID139503378
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC NameN-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(Cl)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H22ClN5O3S/c1-22(2,19-9-10-25-21(27-19)28-32(30,31)18-7-8-18)20(29)26-17-5-3-14(4-6-17)15-11-16(23)13-24-12-15/h3-6,9-13,18H,7-8H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyPXXABKNSTGYMFK-UHFFFAOYSA-N
XLogP4.01
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide?
The IUPAC name of N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide (CID 139503378) is N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(-c2cncc(Cl)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide?
The InChIKey is PXXABKNSTGYMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-22(2,19-9-10-25-21(27-19)28-32(30,31)18-7-8-18)20(29)26-17-5-3-14(4-6-17)15-11-16(23)13-24-12-15/h3-6,9-13,18H,7-8H2,1-2H3,(H,26,29)(H,25,27,28).
What are the key properties of N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide?
N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 471.97 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-3-pyridinyl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 139503378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).