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

C28H30Cl3N5O4S2 — CID 18839663

IUPAC4-tert-butyl-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)c2ccc(C(C)(C)C)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C28H30Cl3N5O4S2/c1-17-9-15-20(16-10-17)42(39,40)36-35-24(38)21-7-5-6-8-22(21)32-26(41)34-25(28(29,30)31)33-23(37)18-11-13-19(14-12-18)27(2,3)4/h5-16,25,36H,1-4H3,(H,33,37)(H,35,38)(H2,32,34,41)
InChIKeyGJWAXEDSCJWXKC-UHFFFAOYSA-N
MW671.07 g/mol
LogP5.33
Rot. Bonds8

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

4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide (PubChem CID 18839663) has the molecular formula C28H30Cl3N5O4S2 and a molecular weight of 671.07 g/mol. Its IUPAC name is 4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide
PubChem CID18839663
Molecular FormulaC28H30Cl3N5O4S2
Molecular Weight671.07 g/mol
Exact Mass669.08
IUPAC Name4-tert-butyl-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)c2ccc(C(C)(C)C)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C28H30Cl3N5O4S2/c1-17-9-15-20(16-10-17)42(39,40)36-35-24(38)21-7-5-6-8-22(21)32-26(41)34-25(28(29,30)31)33-23(37)18-11-13-19(14-12-18)27(2,3)4/h5-16,25,36H,1-4H3,(H,33,37)(H,35,38)(H2,32,34,41)
InChIKeyGJWAXEDSCJWXKC-UHFFFAOYSA-N
XLogP5.33
TPSA128.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.07
LogP ≤ 55.33
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

2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide
CID 4659009
ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
CID 18839539
4-tert-butyl-N'-(4-methylphenyl)sulfonylbenzohydrazide
CID 923515
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380061
methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 2891775
4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide
CID 4711775
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2305777
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
4-methyl-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 5196273
4-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1336634
4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1336631
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide (CID 18839663) is 4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-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)c2ccc(C(C)(C)C)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide?
The InChIKey is GJWAXEDSCJWXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N5O4S2/c1-17-9-15-20(16-10-17)42(39,40)36-35-24(38)21-7-5-6-8-22(21)32-26(41)34-25(28(29,30)31)33-23(37)18-11-13-19(14-12-18)27(2,3)4/h5-16,25,36H,1-4H3,(H,33,37)(H,35,38)(H2,32,34,41).
What are the key properties of 4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide?
4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide has a molecular weight of 671.07 g/mol, XLogP of 5.33, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 18839663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).