2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide

C24H21BrCl3N5O4S2 — CID 4659009

IUPAC2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide
SMILESCc1ccc(S(=O)(=O)NNC(=O)c2ccccc2NC(=S)NC(NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C24H21BrCl3N5O4S2/c1-14-10-12-15(13-11-14)39(36,37)33-32-21(35)17-7-3-5-9-19(17)29-23(38)31-22(24(26,27)28)30-20(34)16-6-2-4-8-18(16)25/h2-13,22,33H,1H3,(H,30,34)(H,32,35)(H2,29,31,38)
InChIKeyXBBFABDTLMQTOB-UHFFFAOYSA-N
MW693.86 g/mol
LogP4.79
Rot. Bonds8

About 2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide

2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide (PubChem CID 4659009) has the molecular formula C24H21BrCl3N5O4S2 and a molecular weight of 693.86 g/mol. Its IUPAC name is 2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide
PubChem CID4659009
Molecular FormulaC24H21BrCl3N5O4S2
Molecular Weight693.86 g/mol
Exact Mass690.93
IUPAC Name2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide
SMILESCc1ccc(S(=O)(=O)NNC(=O)c2ccccc2NC(=S)NC(NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C24H21BrCl3N5O4S2/c1-14-10-12-15(13-11-14)39(36,37)33-32-21(35)17-7-3-5-9-19(17)29-23(38)31-22(24(26,27)28)30-20(34)16-6-2-4-8-18(16)25/h2-13,22,33H,1H3,(H,30,34)(H,32,35)(H2,29,31,38)
InChIKeyXBBFABDTLMQTOB-UHFFFAOYSA-N
XLogP4.79
TPSA128.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.86
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide
CID 18839663
2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3601688
4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide
CID 4711775
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2506492
2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829996
2-chloro-N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070686
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070687
2-chloro-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2830375
2-hydroxy-N'-(4-methylphenyl)sulfonylbenzohydrazide
CID 766765
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627
N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129831

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide (CID 4659009) is 2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide is Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2NC(=S)NC(NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide?
The InChIKey is XBBFABDTLMQTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl3N5O4S2/c1-14-10-12-15(13-11-14)39(36,37)33-32-21(35)17-7-3-5-9-19(17)29-23(38)31-22(24(26,27)28)30-20(34)16-6-2-4-8-18(16)25/h2-13,22,33H,1H3,(H,30,34)(H,32,35)(H2,29,31,38).
What are the key properties of 2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide?
2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide has a molecular weight of 693.86 g/mol, XLogP of 4.79, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 4659009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).