(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide

C17H21BrN2O3S2 — CID 27770091

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCc1cccs1
InChIInChI=1S/C17H21BrN2O3S2/c1-12(2)16(17(21)19-10-9-14-4-3-11-24-14)20-25(22,23)15-7-5-13(18)6-8-15/h3-8,11-12,16,20H,9-10H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKeyPDZLQVCMAHVFBO-INIZCTEOSA-N
MW445.40 g/mol
LogP3.17
Rot. Bonds8

About (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide (PubChem CID 27770091) has the molecular formula C17H21BrN2O3S2 and a molecular weight of 445.40 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
PubChem CID27770091
Molecular FormulaC17H21BrN2O3S2
Molecular Weight445.40 g/mol
Exact Mass444.02
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCc1cccs1
InChIInChI=1S/C17H21BrN2O3S2/c1-12(2)16(17(21)19-10-9-14-4-3-11-24-14)20-25(22,23)15-7-5-13(18)6-8-15/h3-8,11-12,16,20H,9-10H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKeyPDZLQVCMAHVFBO-INIZCTEOSA-N
XLogP3.17
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide (CID 27770091) is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide is CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCc1cccs1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide?
The InChIKey is PDZLQVCMAHVFBO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21BrN2O3S2/c1-12(2)16(17(21)19-10-9-14-4-3-11-24-14)20-25(22,23)15-7-5-13(18)6-8-15/h3-8,11-12,16,20H,9-10H2,1-2H3,(H,19,21)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide?
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide has a molecular weight of 445.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 27770091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).