N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide

C27H21F6N3O6S2 — CID 73030003

IUPACN-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide
SMILESO=C(C=Cc1ccc(Sc2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C27H21F6N3O6S2/c28-26(29,30)24-17(8-10-23(37)35-11-13-42-14-12-35)7-9-22(25(24)27(31,32)33)43-20-5-1-3-18(15-20)34-44(40,41)21-6-2-4-19(16-21)36(38)39/h1-10,15-16,34H,11-14H2
InChIKeyAZLPKSIETFKELT-UHFFFAOYSA-N
MW661.60 g/mol
LogP6.46
Rot. Bonds8

About N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide

N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide (PubChem CID 73030003) has the molecular formula C27H21F6N3O6S2 and a molecular weight of 661.60 g/mol. Its IUPAC name is N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide
PubChem CID73030003
Molecular FormulaC27H21F6N3O6S2
Molecular Weight661.60 g/mol
Exact Mass661.08
IUPAC NameN-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide
SMILESO=C(C=Cc1ccc(Sc2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C27H21F6N3O6S2/c28-26(29,30)24-17(8-10-23(37)35-11-13-42-14-12-35)7-9-22(25(24)27(31,32)33)43-20-5-1-3-18(15-20)34-44(40,41)21-6-2-4-19(16-21)36(38)39/h1-10,15-16,34H,11-14H2
InChIKeyAZLPKSIETFKELT-UHFFFAOYSA-N
XLogP6.46
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.60
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]thiophene-3-sulfonamide
CID 59006861
N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]methanesulfonamide
CID 59006897
2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide
CID 143132142
2-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]acetic acid
CID 59808236
propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006905
4-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]cyclohexane-1-carboxylic acid
CID 73070767
ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006725
(E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 59006915
1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 72567342
1-butyl-3-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]thiourea
CID 59006719
1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75050308
3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 54044273

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide (CID 73030003) is N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide is O=C(C=Cc1ccc(Sc2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1.
What is the InChIKey of N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide?
The InChIKey is AZLPKSIETFKELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N3O6S2/c28-26(29,30)24-17(8-10-23(37)35-11-13-42-14-12-35)7-9-22(25(24)27(31,32)33)43-20-5-1-3-18(15-20)34-44(40,41)21-6-2-4-19(16-21)36(38)39/h1-10,15-16,34H,11-14H2.
What are the key properties of N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide?
N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide has a molecular weight of 661.60 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 73030003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).