2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide

C17H19Cl2N5O3S — CID 134133376

IUPAC2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C17H19Cl2N5O3S/c1-23(2)17(25)15(5-7-24-6-3-4-11(24)10-20)22-28(26,27)12-8-13(18)16(21)14(19)9-12/h3-4,6,8-9,15,22H,5,7,21H2,1-2H3
InChIKeyMDDOBWSLPUGYEP-UHFFFAOYSA-N
MW444.34 g/mol
LogP2.07
Rot. Bonds7

About 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide

2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide (PubChem CID 134133376) has the molecular formula C17H19Cl2N5O3S and a molecular weight of 444.34 g/mol. Its IUPAC name is 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide.

Molecular Properties

Compound Name2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide
PubChem CID134133376
Molecular FormulaC17H19Cl2N5O3S
Molecular Weight444.34 g/mol
Exact Mass443.06
IUPAC Name2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C17H19Cl2N5O3S/c1-23(2)17(25)15(5-7-24-6-3-4-11(24)10-20)22-28(26,27)12-8-13(18)16(21)14(19)9-12/h3-4,6,8-9,15,22H,5,7,21H2,1-2H3
InChIKeyMDDOBWSLPUGYEP-UHFFFAOYSA-N
XLogP2.07
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide?
The IUPAC name of 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide (CID 134133376) is 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide.
What is the SMILES notation for 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide?
The canonical SMILES for 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide is CN(C)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide?
The InChIKey is MDDOBWSLPUGYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O3S/c1-23(2)17(25)15(5-7-24-6-3-4-11(24)10-20)22-28(26,27)12-8-13(18)16(21)14(19)9-12/h3-4,6,8-9,15,22H,5,7,21H2,1-2H3.
What are the key properties of 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide?
2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide has a molecular weight of 444.34 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide is sourced from PubChem (CID 134133376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).