N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide

C25H26Cl2N4O5S — CID 10188008

IUPACN-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide
SMILESCC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H26Cl2N4O5S/c1-15(2)31(14-23(32)17-5-12-21(26)22(27)13-17)25(34)30-19-8-6-18(7-9-19)29-24(33)16-3-10-20(11-4-16)37(28,35)36/h3-13,15,23,32H,14H2,1-2H3,(H,29,33)(H,30,34)(H2,28,35,36)/t23-/m1/s1
InChIKeyMXLRFYPTXKNORC-HSZRJFAPSA-N
MW565.48 g/mol
LogP4.87
Rot. Bonds8

About N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide

N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide (PubChem CID 10188008) has the molecular formula C25H26Cl2N4O5S and a molecular weight of 565.48 g/mol. Its IUPAC name is N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide
PubChem CID10188008
Molecular FormulaC25H26Cl2N4O5S
Molecular Weight565.48 g/mol
Exact Mass564.10
IUPAC NameN-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide
SMILESCC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H26Cl2N4O5S/c1-15(2)31(14-23(32)17-5-12-21(26)22(27)13-17)25(34)30-19-8-6-18(7-9-19)29-24(33)16-3-10-20(11-4-16)37(28,35)36/h3-13,15,23,32H,14H2,1-2H3,(H,29,33)(H,30,34)(H2,28,35,36)/t23-/m1/s1
InChIKeyMXLRFYPTXKNORC-HSZRJFAPSA-N
XLogP4.87
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.48
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide (CID 10188008) is N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide is CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide?
The InChIKey is MXLRFYPTXKNORC-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26Cl2N4O5S/c1-15(2)31(14-23(32)17-5-12-21(26)22(27)13-17)25(34)30-19-8-6-18(7-9-19)29-24(33)16-3-10-20(11-4-16)37(28,35)36/h3-13,15,23,32H,14H2,1-2H3,(H,29,33)(H,30,34)(H2,28,35,36)/t23-/m1/s1.
What are the key properties of N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide?
N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide has a molecular weight of 565.48 g/mol, XLogP of 4.87, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 10188008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).