2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide

C26H29ClN4O5S — CID 58509000

IUPAC2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide
SMILESCOc1ccc(CN(C)C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2c(C)cccc2Cl)cc1OC
InChIInChI=1S/C26H29ClN4O5S/c1-18-7-5-9-21(27)25(18)37(33,34)29-22(12-14-31-13-6-8-20(31)16-28)26(32)30(2)17-19-10-11-23(35-3)24(15-19)36-4/h5-11,13,15,22,29H,12,14,17H2,1-4H3
InChIKeyMFJIDYVCBVFKIO-UHFFFAOYSA-N
MW545.06 g/mol
LogP3.73
Rot. Bonds11

About 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide

2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide (PubChem CID 58509000) has the molecular formula C26H29ClN4O5S and a molecular weight of 545.06 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide
PubChem CID58509000
Molecular FormulaC26H29ClN4O5S
Molecular Weight545.06 g/mol
Exact Mass544.15
IUPAC Name2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide
SMILESCOc1ccc(CN(C)C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2c(C)cccc2Cl)cc1OC
InChIInChI=1S/C26H29ClN4O5S/c1-18-7-5-9-21(27)25(18)37(33,34)29-22(12-14-31-13-6-8-20(31)16-28)26(32)30(2)17-19-10-11-23(35-3)24(15-19)36-4/h5-11,13,15,22,29H,12,14,17H2,1-4H3
InChIKeyMFJIDYVCBVFKIO-UHFFFAOYSA-N
XLogP3.73
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 53.73
H-Bond Donors ≤ 51
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-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide (CID 58509000) is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide is COc1ccc(CN(C)C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2c(C)cccc2Cl)cc1OC.
What is the InChIKey of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is MFJIDYVCBVFKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5S/c1-18-7-5-9-21(27)25(18)37(33,34)29-22(12-14-31-13-6-8-20(31)16-28)26(32)30(2)17-19-10-11-23(35-3)24(15-19)36-4/h5-11,13,15,22,29H,12,14,17H2,1-4H3.
What are the key properties of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide?
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 545.06 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 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-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 58509000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).