N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide

C25H23F6N3O4S — CID 118652868

IUPACN-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2=O)cc1
InChIInChI=1S/C25H23F6N3O4S/c1-13-6-8-17(9-7-13)39(37,38)34-19-5-3-2-4-18(19)33-21-20(22(35)23(21)36)32-16-11-14(24(26,27)28)10-15(12-16)25(29,30)31/h6-12,18-19,32-34H,2-5H2,1H3/t18-,19-/m1/s1
InChIKeyGTORKJTVFNBECU-RTBURBONSA-N
MW575.53 g/mol
LogP5.07
Rot. Bonds7

About N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide

N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 118652868) has the molecular formula C25H23F6N3O4S and a molecular weight of 575.53 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide
PubChem CID118652868
Molecular FormulaC25H23F6N3O4S
Molecular Weight575.53 g/mol
Exact Mass575.13
IUPAC NameN-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2=O)cc1
InChIInChI=1S/C25H23F6N3O4S/c1-13-6-8-17(9-7-13)39(37,38)34-19-5-3-2-4-18(19)33-21-20(22(35)23(21)36)32-16-11-14(24(26,27)28)10-15(12-16)25(29,30)31/h6-12,18-19,32-34H,2-5H2,1H3/t18-,19-/m1/s1
InChIKeyGTORKJTVFNBECU-RTBURBONSA-N
XLogP5.07
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.53
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione
CID 66559351
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
N-[(1R,2R)-2-(4-methylanilino)cyclohexyl]benzenesulfonamide
CID 1121471
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-(dipentylamino)cyclohexyl]amino]cyclobut-3-ene-1,2-dione
CID 71507867
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
N-[2-(4-methoxyanilino)cyclohexyl]-4-methylbenzenesulfonamide
CID 23604885
3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 146156916
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 71514823
3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 153257049
4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide (CID 118652868) is N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2=O)cc1.
What is the InChIKey of N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is GTORKJTVFNBECU-RTBURBONSA-N. The full InChI is InChI=1S/C25H23F6N3O4S/c1-13-6-8-17(9-7-13)39(37,38)34-19-5-3-2-4-18(19)33-21-20(22(35)23(21)36)32-16-11-14(24(26,27)28)10-15(12-16)25(29,30)31/h6-12,18-19,32-34H,2-5H2,1H3/t18-,19-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide?
N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 575.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 118652868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).