N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide

C31H39F3N4O5S2 — CID 155144185

IUPACN-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCCS(=O)(=O)N(NC(=O)CCCCN([C@@H](C)c1cccc(-c2ccncc2C)c1)S(=O)(=O)c1ccccc1C(F)(F)F)C(C)C
InChIInChI=1S/C31H39F3N4O5S2/c1-6-44(40,41)38(22(2)3)36-30(39)16-9-10-19-37(45(42,43)29-15-8-7-14-28(29)31(32,33)34)24(5)25-12-11-13-26(20-25)27-17-18-35-21-23(27)4/h7-8,11-15,17-18,20-22,24H,6,9-10,16,19H2,1-5H3,(H,36,39)/t24-/m0/s1
InChIKeyUXYQKNHQRJHLGM-DEOSSOPVSA-N
MW668.80 g/mol
LogP6.09
Rot. Bonds14

About N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide

N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 155144185) has the molecular formula C31H39F3N4O5S2 and a molecular weight of 668.80 g/mol. Its IUPAC name is N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID155144185
Molecular FormulaC31H39F3N4O5S2
Molecular Weight668.80 g/mol
Exact Mass668.23
IUPAC NameN-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCCS(=O)(=O)N(NC(=O)CCCCN([C@@H](C)c1cccc(-c2ccncc2C)c1)S(=O)(=O)c1ccccc1C(F)(F)F)C(C)C
InChIInChI=1S/C31H39F3N4O5S2/c1-6-44(40,41)38(22(2)3)36-30(39)16-9-10-19-37(45(42,43)29-15-8-7-14-28(29)31(32,33)34)24(5)25-12-11-13-26(20-25)27-17-18-35-21-23(27)4/h7-8,11-15,17-18,20-22,24H,6,9-10,16,19H2,1-5H3,(H,36,39)/t24-/m0/s1
InChIKeyUXYQKNHQRJHLGM-DEOSSOPVSA-N
XLogP6.09
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide (CID 155144185) is N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide is CCS(=O)(=O)N(NC(=O)CCCCN([C@@H](C)c1cccc(-c2ccncc2C)c1)S(=O)(=O)c1ccccc1C(F)(F)F)C(C)C.
What is the InChIKey of N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UXYQKNHQRJHLGM-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H39F3N4O5S2/c1-6-44(40,41)38(22(2)3)36-30(39)16-9-10-19-37(45(42,43)29-15-8-7-14-28(29)31(32,33)34)24(5)25-12-11-13-26(20-25)27-17-18-35-21-23(27)4/h7-8,11-15,17-18,20-22,24H,6,9-10,16,19H2,1-5H3,(H,36,39)/t24-/m0/s1.
What are the key properties of N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 668.80 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 155144185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).