2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide

C24H25Cl2N5O3S — CID 58509254

IUPAC2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide
SMILESC[C@H](c1ccccc1)N(C)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C24H25Cl2N5O3S/c1-16(17-7-4-3-5-8-17)30(2)24(32)22(10-12-31-11-6-9-18(31)15-27)29-35(33,34)19-13-20(25)23(28)21(26)14-19/h3-9,11,13-14,16,22,29H,10,12,28H2,1-2H3/t16-,22?/m1/s1
InChIKeyXODPWYWOPXSXDN-XESZBRCGSA-N
MW534.47 g/mol
LogP4.21
Rot. Bonds9

About 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide

2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide (PubChem CID 58509254) has the molecular formula C24H25Cl2N5O3S and a molecular weight of 534.47 g/mol. Its IUPAC name is 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide
PubChem CID58509254
Molecular FormulaC24H25Cl2N5O3S
Molecular Weight534.47 g/mol
Exact Mass533.11
IUPAC Name2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide
SMILESC[C@H](c1ccccc1)N(C)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C24H25Cl2N5O3S/c1-16(17-7-4-3-5-8-17)30(2)24(32)22(10-12-31-11-6-9-18(31)15-27)29-35(33,34)19-13-20(25)23(28)21(26)14-19/h3-9,11,13-14,16,22,29H,10,12,28H2,1-2H3/t16-,22?/m1/s1
InChIKeyXODPWYWOPXSXDN-XESZBRCGSA-N
XLogP4.21
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 54.21
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-methyl-N-[(1R)-1-phenylethyl]butanamide?
The IUPAC name of 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide (CID 58509254) is 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide.
What is the SMILES notation for 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide?
The canonical SMILES for 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide is C[C@H](c1ccccc1)N(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-methyl-N-[(1R)-1-phenylethyl]butanamide?
The InChIKey is XODPWYWOPXSXDN-XESZBRCGSA-N. The full InChI is InChI=1S/C24H25Cl2N5O3S/c1-16(17-7-4-3-5-8-17)30(2)24(32)22(10-12-31-11-6-9-18(31)15-27)29-35(33,34)19-13-20(25)23(28)21(26)14-19/h3-9,11,13-14,16,22,29H,10,12,28H2,1-2H3/t16-,22?/m1/s1.
What are the key properties of 2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide?
2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide has a molecular weight of 534.47 g/mol, XLogP of 4.21, 9 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-methyl-N-[(1R)-1-phenylethyl]butanamide is sourced from PubChem (CID 58509254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).