1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid

C24H29ClN4O5S — CID 123925995

IUPAC1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CC(C)n1cccc1C#N)C(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C24H29ClN4O5S/c1-16-6-4-8-19(25)21(16)35(33,34)27-20(14-17(2)29-11-5-7-18(29)15-26)22(30)28-12-9-24(3,10-13-28)23(31)32/h4-8,11,17,20,27H,9-10,12-14H2,1-3H3,(H,31,32)
InChIKeySDWBQMVNAAOIKY-UHFFFAOYSA-N
MW521.04 g/mol
LogP3.33
Rot. Bonds8

About 1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid

1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 123925995) has the molecular formula C24H29ClN4O5S and a molecular weight of 521.04 g/mol. Its IUPAC name is 1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID123925995
Molecular FormulaC24H29ClN4O5S
Molecular Weight521.04 g/mol
Exact Mass520.15
IUPAC Name1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CC(C)n1cccc1C#N)C(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C24H29ClN4O5S/c1-16-6-4-8-19(25)21(16)35(33,34)27-20(14-17(2)29-11-5-7-18(29)15-26)22(30)28-12-9-24(3,10-13-28)23(31)32/h4-8,11,17,20,27H,9-10,12-14H2,1-3H3,(H,31,32)
InChIKeySDWBQMVNAAOIKY-UHFFFAOYSA-N
XLogP3.33
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid (CID 123925995) is 1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid is Cc1cccc(Cl)c1S(=O)(=O)NC(CC(C)n1cccc1C#N)C(=O)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is SDWBQMVNAAOIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5S/c1-16-6-4-8-19(25)21(16)35(33,34)27-20(14-17(2)29-11-5-7-18(29)15-26)22(30)28-12-9-24(3,10-13-28)23(31)32/h4-8,11,17,20,27H,9-10,12-14H2,1-3H3,(H,31,32).
What are the key properties of 1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid?
1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 521.04 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 123925995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).