(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C19H17ClF3N3O5S — CID 11827091

IUPAC(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3N3O5S/c1-18(29,10-32-13-5-2-11(3-6-13)24-16(27)9-20)17(28)25-12-4-7-15(26(30)31)14(8-12)19(21,22)23/h2-8,29H,9-10H2,1H3,(H,24,27)(H,25,28)/t18-/m1/s1
InChIKeyMRBABTVEAJIDRX-GOSISDBHSA-N
MW491.88 g/mol
LogP4.27
Rot. Bonds8

About (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 11827091) has the molecular formula C19H17ClF3N3O5S and a molecular weight of 491.88 g/mol. Its IUPAC name is (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID11827091
Molecular FormulaC19H17ClF3N3O5S
Molecular Weight491.88 g/mol
Exact Mass491.05
IUPAC Name(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3N3O5S/c1-18(29,10-32-13-5-2-11(3-6-13)24-16(27)9-20)17(28)25-12-4-7-15(26(30)31)14(8-12)19(21,22)23/h2-8,29H,9-10H2,1H3,(H,24,27)(H,25,28)/t18-/m1/s1
InChIKeyMRBABTVEAJIDRX-GOSISDBHSA-N
XLogP4.27
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 11827091) is (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is C[C@@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MRBABTVEAJIDRX-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17ClF3N3O5S/c1-18(29,10-32-13-5-2-11(3-6-13)24-16(27)9-20)17(28)25-12-4-7-15(26(30)31)14(8-12)19(21,22)23/h2-8,29H,9-10H2,1H3,(H,24,27)(H,25,28)/t18-/m1/s1.
What are the key properties of (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 491.88 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 11827091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).