(2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide

C25H29Cl2N5O4S2 — CID 98420261

IUPAC(2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
SMILESCC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H29Cl2N5O4S2/c1-4-16(2)32-23(18-6-5-7-22(12-18)38(34,35)31-8-10-36-11-9-31)29-30-25(32)37-17(3)24(33)28-21-14-19(26)13-20(27)15-21/h5-7,12-17H,4,8-11H2,1-3H3,(H,28,33)/t16-,17-/m1/s1
InChIKeyMLTCOCGLPJHVSF-IAGOWNOFSA-N
MW598.58 g/mol
LogP5.36
Rot. Bonds9

About (2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide

(2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide (PubChem CID 98420261) has the molecular formula C25H29Cl2N5O4S2 and a molecular weight of 598.58 g/mol. Its IUPAC name is (2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
PubChem CID98420261
Molecular FormulaC25H29Cl2N5O4S2
Molecular Weight598.58 g/mol
Exact Mass597.10
IUPAC Name(2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
SMILESCC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H29Cl2N5O4S2/c1-4-16(2)32-23(18-6-5-7-22(12-18)38(34,35)31-8-10-36-11-9-31)29-30-25(32)37-17(3)24(33)28-21-14-19(26)13-20(27)15-21/h5-7,12-17H,4,8-11H2,1-3H3,(H,28,33)/t16-,17-/m1/s1
InChIKeyMLTCOCGLPJHVSF-IAGOWNOFSA-N
XLogP5.36
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide with MolForge

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Related Compounds

2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 4657970
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 9100870
4-[3-[4-[(2R)-butan-2-yl]-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2369244
2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 2403740
4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 98420247
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 4166084
4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2112964
(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2125167
2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2561639
methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 98420254
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 4848962
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 43029497

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide?
The IUPAC name of (2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide (CID 98420261) is (2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide is CC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide?
The InChIKey is MLTCOCGLPJHVSF-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H29Cl2N5O4S2/c1-4-16(2)32-23(18-6-5-7-22(12-18)38(34,35)31-8-10-36-11-9-31)29-30-25(32)37-17(3)24(33)28-21-14-19(26)13-20(27)15-21/h5-7,12-17H,4,8-11H2,1-3H3,(H,28,33)/t16-,17-/m1/s1.
What are the key properties of (2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide?
(2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide has a molecular weight of 598.58 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide is sourced from PubChem (CID 98420261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).