(2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide

C18H19BrClFN2O3S — CID 171450688

IUPAC(2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide
SMILESCC(C)[C@H](C(=O)Nc1ccccc1)N(C)S(=O)(=O)c1cc(Br)c(Cl)cc1F
InChIInChI=1S/C18H19BrClFN2O3S/c1-11(2)17(18(24)22-12-7-5-4-6-8-12)23(3)27(25,26)16-9-13(19)14(20)10-15(16)21/h4-11,17H,1-3H3,(H,22,24)/t17-/m1/s1
InChIKeyKVSNTZDJHRPAPI-QGZVFWFLSA-N
MW477.78 g/mol
LogP4.53
Rot. Bonds6

About (2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide

(2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide (PubChem CID 171450688) has the molecular formula C18H19BrClFN2O3S and a molecular weight of 477.78 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide
PubChem CID171450688
Molecular FormulaC18H19BrClFN2O3S
Molecular Weight477.78 g/mol
Exact Mass476.00
IUPAC Name(2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide
SMILESCC(C)[C@H](C(=O)Nc1ccccc1)N(C)S(=O)(=O)c1cc(Br)c(Cl)cc1F
InChIInChI=1S/C18H19BrClFN2O3S/c1-11(2)17(18(24)22-12-7-5-4-6-8-12)23(3)27(25,26)16-9-13(19)14(20)10-15(16)21/h4-11,17H,1-3H3,(H,22,24)/t17-/m1/s1
InChIKeyKVSNTZDJHRPAPI-QGZVFWFLSA-N
XLogP4.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.78
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide?
The IUPAC name of (2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide (CID 171450688) is (2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide.
What is the SMILES notation for (2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide?
The canonical SMILES for (2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide is CC(C)[C@H](C(=O)Nc1ccccc1)N(C)S(=O)(=O)c1cc(Br)c(Cl)cc1F.
What is the InChIKey of (2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide?
The InChIKey is KVSNTZDJHRPAPI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19BrClFN2O3S/c1-11(2)17(18(24)22-12-7-5-4-6-8-12)23(3)27(25,26)16-9-13(19)14(20)10-15(16)21/h4-11,17H,1-3H3,(H,22,24)/t17-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide?
(2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide has a molecular weight of 477.78 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide is sourced from PubChem (CID 171450688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).