N-(pyridin-3-ylmethyl)-N-[[(2S)-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

C27H31F3N4O5S3 — CID 87058628

IUPACN-(pyridin-3-ylmethyl)-N-[[(2S)-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(Cc2cccnc2)S(C)(=O)=O)cc1)C(F)(F)F
InChIInChI=1S/C27H31F3N4O5S3/c1-26(35,27(28,29)30)21-9-11-22(12-10-21)34-15-14-32(42(38,39)25-8-4-3-7-24(25)40)18-23(34)19-33(41(2,36)37)17-20-6-5-13-31-16-20/h3-6,8-13,16,23,35H,7,14-15,17-19H2,1-2H3/t23-,26+/m1/s1
InChIKeyTZAOPHGQOXVHOR-BVAGGSTKSA-N
MW644.76 g/mol
LogP3.35
Rot. Bonds9

About N-(pyridin-3-ylmethyl)-N-[[(2S)-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-(pyridin-3-ylmethyl)-N-[[(2S)-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 87058628) has the molecular formula C27H31F3N4O5S3 and a molecular weight of 644.76 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-N-[[(2S)-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-(pyridin-3-ylmethyl)-N-[[(2S)-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 CID87058628
Molecular FormulaC27H31F3N4O5S3
Molecular Weight644.76 g/mol
Exact Mass644.14
IUPAC NameN-(pyridin-3-ylmethyl)-N-[[(2S)-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(Cc2cccnc2)S(C)(=O)=O)cc1)C(F)(F)F
InChIInChI=1S/C27H31F3N4O5S3/c1-26(35,27(28,29)30)21-9-11-22(12-10-21)34-15-14-32(42(38,39)25-8-4-3-7-24(25)40)18-23(34)19-33(41(2,36)37)17-20-6-5-13-31-16-20/h3-6,8-13,16,23,35H,7,14-15,17-19H2,1-2H3/t23-,26+/m1/s1
InChIKeyTZAOPHGQOXVHOR-BVAGGSTKSA-N
XLogP3.35
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.76
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(pyridin-3-ylmethyl)-N-[[(2S)-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-(pyridin-3-ylmethyl)-N-[[(2S)-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 87058628) is N-(pyridin-3-ylmethyl)-N-[[(2S)-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-(pyridin-3-ylmethyl)-N-[[(2S)-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-(pyridin-3-ylmethyl)-N-[[(2S)-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(Cc2cccnc2)S(C)(=O)=O)cc1)C(F)(F)F.
What is the InChIKey of N-(pyridin-3-ylmethyl)-N-[[(2S)-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 TZAOPHGQOXVHOR-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H31F3N4O5S3/c1-26(35,27(28,29)30)21-9-11-22(12-10-21)34-15-14-32(42(38,39)25-8-4-3-7-24(25)40)18-23(34)19-33(41(2,36)37)17-20-6-5-13-31-16-20/h3-6,8-13,16,23,35H,7,14-15,17-19H2,1-2H3/t23-,26+/m1/s1.
What are the key properties of N-(pyridin-3-ylmethyl)-N-[[(2S)-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-(pyridin-3-ylmethyl)-N-[[(2S)-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 644.76 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-N-[[(2S)-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 87058628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).