N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide

C23H26Cl2N4O4S2 — CID 4162559

IUPACN-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)C1CCCC1
InChIInChI=1S/C23H26Cl2N4O4S2/c24-16-5-7-18(25)19(13-16)28-35(31,32)21-14-17(6-8-20(21)29-9-11-33-12-10-29)26-23(34)27-22(30)15-3-1-2-4-15/h5-8,13-15,28H,1-4,9-12H2,(H2,26,27,30,34)
InChIKeySOQXRQFJTDPPNM-UHFFFAOYSA-N
MW557.53 g/mol
LogP4.63
Rot. Bonds6

About N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide

N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide (PubChem CID 4162559) has the molecular formula C23H26Cl2N4O4S2 and a molecular weight of 557.53 g/mol. Its IUPAC name is N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide
PubChem CID4162559
Molecular FormulaC23H26Cl2N4O4S2
Molecular Weight557.53 g/mol
Exact Mass556.08
IUPAC NameN-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)C1CCCC1
InChIInChI=1S/C23H26Cl2N4O4S2/c24-16-5-7-18(25)19(13-16)28-35(31,32)21-14-17(6-8-20(21)29-9-11-33-12-10-29)26-23(34)27-22(30)15-3-1-2-4-15/h5-8,13-15,28H,1-4,9-12H2,(H2,26,27,30,34)
InChIKeySOQXRQFJTDPPNM-UHFFFAOYSA-N
XLogP4.63
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]cyclopentanecarboxamide
CID 4837031
5-amino-N-(2,5-dichlorophenyl)-2-morpholin-4-ylbenzenesulfonamide
CID 3870175
N-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 4206577
2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1343028
N-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]furan-2-carboxamide
CID 42990181
2-(4-chlorophenyl)-N-[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]acetamide
CID 4831172
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
N-[(2,5-dichlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 4928756
2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127237
N-[(4-chlorophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924371
cis-(1R,2S)-N-[3-[(2-chlorophenyl)sulfamoyl]-4-piperidin-1-ylphenyl]-2-methylcyclopropane-1-carboxamide
CID 25349683
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]cyclobutanecarboxamide
CID 4008711

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide?
The IUPAC name of N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide (CID 4162559) is N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide is O=C(NC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)C1CCCC1.
What is the InChIKey of N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide?
The InChIKey is SOQXRQFJTDPPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O4S2/c24-16-5-7-18(25)19(13-16)28-35(31,32)21-14-17(6-8-20(21)29-9-11-33-12-10-29)26-23(34)27-22(30)15-3-1-2-4-15/h5-8,13-15,28H,1-4,9-12H2,(H2,26,27,30,34).
What are the key properties of N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide?
N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide has a molecular weight of 557.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]cyclopentanecarboxamide is sourced from PubChem (CID 4162559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).