N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide

C25H26Cl2N4O4S — CID 87725909

IUPACN-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide
SMILESCNc1ccccc1N(C=O)CCN(C=O)c1ccc(N(Cc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C25H26Cl2N4O4S/c1-28-23-8-3-4-9-24(23)30(18-33)15-14-29(17-32)20-10-12-21(13-11-20)31(36(2,34)35)16-19-6-5-7-22(26)25(19)27/h3-13,17-18,28H,14-16H2,1-2H3
InChIKeyFOAVPRBRUGHIEA-UHFFFAOYSA-N
MW549.48 g/mol
LogP4.63
Rot. Bonds12

About N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide

N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide (PubChem CID 87725909) has the molecular formula C25H26Cl2N4O4S and a molecular weight of 549.48 g/mol. Its IUPAC name is N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide.

Molecular Properties

Compound NameN-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide
PubChem CID87725909
Molecular FormulaC25H26Cl2N4O4S
Molecular Weight549.48 g/mol
Exact Mass548.11
IUPAC NameN-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide
SMILESCNc1ccccc1N(C=O)CCN(C=O)c1ccc(N(Cc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C25H26Cl2N4O4S/c1-28-23-8-3-4-9-24(23)30(18-33)15-14-29(17-32)20-10-12-21(13-11-20)31(36(2,34)35)16-19-6-5-7-22(26)25(19)27/h3-13,17-18,28H,14-16H2,1-2H3
InChIKeyFOAVPRBRUGHIEA-UHFFFAOYSA-N
XLogP4.63
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide
CID 87726710
N-[(2,3-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]methanesulfonamide
CID 16660952
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87726081
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide
CID 87726756
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide
CID 87726911
4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]-N-methylbenzamide
CID 69184260
N-[(2,3-dichlorophenyl)methyl]-N-(4-pyrazol-1-ylphenyl)methanesulfonamide
CID 69193005
4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 69492654
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]pyrrolidine-1-carboxamide
CID 16662027
N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide
CID 69183544
N-[(2R)-butan-2-yl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1312128
tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate
CID 69181387

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide?
The IUPAC name of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide (CID 87725909) is N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide.
What is the SMILES notation for N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide?
The canonical SMILES for N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide is CNc1ccccc1N(C=O)CCN(C=O)c1ccc(N(Cc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide?
The InChIKey is FOAVPRBRUGHIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4S/c1-28-23-8-3-4-9-24(23)30(18-33)15-14-29(17-32)20-10-12-21(13-11-20)31(36(2,34)35)16-19-6-5-7-22(26)25(19)27/h3-13,17-18,28H,14-16H2,1-2H3.
What are the key properties of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide?
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide has a molecular weight of 549.48 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide is sourced from PubChem (CID 87725909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).