2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide

C28H27ClN6O3S — CID 123558555

IUPAC2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CC(C)n1cccc1C#N)C(=O)NCc1cccc(-c2cncnc2)c1
InChIInChI=1S/C28H27ClN6O3S/c1-19-6-3-10-25(29)27(19)39(37,38)34-26(12-20(2)35-11-5-9-24(35)14-30)28(36)33-15-21-7-4-8-22(13-21)23-16-31-18-32-17-23/h3-11,13,16-18,20,26,34H,12,15H2,1-2H3,(H,33,36)
InChIKeyIEMMFUVKEZTNDW-UHFFFAOYSA-N
MW563.08 g/mol
LogP4.39
Rot. Bonds10

About 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide

2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide (PubChem CID 123558555) has the molecular formula C28H27ClN6O3S and a molecular weight of 563.08 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide.

Molecular Properties

Compound Name2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide
PubChem CID123558555
Molecular FormulaC28H27ClN6O3S
Molecular Weight563.08 g/mol
Exact Mass562.16
IUPAC Name2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CC(C)n1cccc1C#N)C(=O)NCc1cccc(-c2cncnc2)c1
InChIInChI=1S/C28H27ClN6O3S/c1-19-6-3-10-25(29)27(19)39(37,38)34-26(12-20(2)35-11-5-9-24(35)14-30)28(36)33-15-21-7-4-8-22(13-21)23-16-31-18-32-17-23/h3-11,13,16-18,20,26,34H,12,15H2,1-2H3,(H,33,36)
InChIKeyIEMMFUVKEZTNDW-UHFFFAOYSA-N
XLogP4.39
TPSA129.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.08
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide?
The IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide (CID 123558555) is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide.
What is the SMILES notation for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide?
The canonical SMILES for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide is Cc1cccc(Cl)c1S(=O)(=O)NC(CC(C)n1cccc1C#N)C(=O)NCc1cccc(-c2cncnc2)c1.
What is the InChIKey of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide?
The InChIKey is IEMMFUVKEZTNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O3S/c1-19-6-3-10-25(29)27(19)39(37,38)34-26(12-20(2)35-11-5-9-24(35)14-30)28(36)33-15-21-7-4-8-22(13-21)23-16-31-18-32-17-23/h3-11,13,16-18,20,26,34H,12,15H2,1-2H3,(H,33,36).
What are the key properties of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide?
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide has a molecular weight of 563.08 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-pyrimidin-5-ylphenyl)methyl]pentanamide is sourced from PubChem (CID 123558555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).