N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide

C27H30F3N3O5S3 — CID 87058535

IUPACN-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN(c2ccccc2)S(C)(=O)=O)cc1)C(F)(F)F
InChIInChI=1S/C27H30F3N3O5S3/c1-26(34,27(28,29)30)20-12-14-21(15-13-20)32-17-16-31(41(37,38)25-11-7-6-10-24(25)39)18-23(32)19-33(40(2,35)36)22-8-4-3-5-9-22/h3-9,11-15,23,34H,10,16-19H2,1-2H3/t23-,26+/m1/s1
InChIKeyHIESACKKVOAYLR-BVAGGSTKSA-N
MW629.75 g/mol
LogP3.96
Rot. Bonds8

About N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide

N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 87058535) has the molecular formula C27H30F3N3O5S3 and a molecular weight of 629.75 g/mol. Its IUPAC name is N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
PubChem CID87058535
Molecular FormulaC27H30F3N3O5S3
Molecular Weight629.75 g/mol
Exact Mass629.13
IUPAC NameN-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN(c2ccccc2)S(C)(=O)=O)cc1)C(F)(F)F
InChIInChI=1S/C27H30F3N3O5S3/c1-26(34,27(28,29)30)20-12-14-21(15-13-20)32-17-16-31(41(37,38)25-11-7-6-10-24(25)39)18-23(32)19-33(40(2,35)36)22-8-4-3-5-9-22/h3-9,11-15,23,34H,10,16-19H2,1-2H3/t23-,26+/m1/s1
InChIKeyHIESACKKVOAYLR-BVAGGSTKSA-N
XLogP3.96
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.75
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide (CID 87058535) is N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN(c2ccccc2)S(C)(=O)=O)cc1)C(F)(F)F.
What is the InChIKey of N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?
The InChIKey is HIESACKKVOAYLR-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H30F3N3O5S3/c1-26(34,27(28,29)30)20-12-14-21(15-13-20)32-17-16-31(41(37,38)25-11-7-6-10-24(25)39)18-23(32)19-33(40(2,35)36)22-8-4-3-5-9-22/h3-9,11-15,23,34H,10,16-19H2,1-2H3/t23-,26+/m1/s1.
What are the key properties of N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?
N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 629.75 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 87058535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).